Re: [ccp4bb] Comparing two proteins

2011-04-14 Thread Tim Gruene
Hello Rex,

most programs probably use similar algorithms for superpositions, so you can
pick your choice:
- O
- lsqman
- lsqkab
- coot
- ...
are all similarily comfortable to use in my opinion.

Tim

On Wed, Apr 13, 2011 at 09:18:27PM +0100, REX PALMER wrote:
 Dear All
 What is the best program to use for comparing two protein structures which 
 are very similar both structurally and wrt aa sequence? ie to get the rms 
 deviations both generally and in selected regions.
  
 Rex Palmer
 Birkbeck College

-- 
--
Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen

phone: +49 (0)551 39 22149

GPG Key ID = A46BEE1A



signature.asc
Description: Digital signature


Re: [ccp4bb] Comparing two proteins

2011-04-14 Thread Gergely Katona
ESCET is also very useful to reveal small, but significant
differences. It also identifies conformationally invariant regions for
superposition.

http://schneider.group.ifom-ieo-campus.it/escet/index.html

Gergely

On Thu, Apr 14, 2011 at 9:34 AM, Tim Gruene t...@shelx.uni-ac.gwdg.de wrote:
 Hello Rex,

 most programs probably use similar algorithms for superpositions, so you can
 pick your choice:
 - O
 - lsqman
 - lsqkab
 - coot
 - ...
 are all similarily comfortable to use in my opinion.

 Tim

 On Wed, Apr 13, 2011 at 09:18:27PM +0100, REX PALMER wrote:
 Dear All
 What is the best program to use for comparing two protein structures which 
 are very similar both structurally and wrt aa sequence? ie to get the rms 
 deviations both generally and in selected regions.

 Rex Palmer
 Birkbeck College

 --
 --
 Tim Gruene
 Institut fuer anorganische Chemie
 Tammannstr. 4
 D-37077 Goettingen

 phone: +49 (0)551 39 22149

 GPG Key ID = A46BEE1A


 -BEGIN PGP SIGNATURE-
 Version: GnuPG v1.4.10 (GNU/Linux)

 iD8DBQFNpqOSUxlJ7aRr7hoRAuLIAJ0Tf�᠟㤛聬틢谋擄ਏ�
 x3TuOjPcJqLZgL1vnANuUV0=
 =vQE1
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-- 
Gergely Katona, PhD
associate professor, docent
Department of Chemistry, University of Gothenburg
Box 462, 40530 Göteborg, Sweden
Tel: +46-31-786-3959 / M: +46-70-716-7586 / Fax: +46-31-786-3910
Web: http://www.csb.gu.se/katona, Email: gergely.kat...@chem.gu.se


Re: [ccp4bb] Comparing two proteins

2011-04-14 Thread Tim Gruene
Yes, I forgot about escet. The more up to date wab address is
http://webapps.embl-hamburg.de/escet/
even though that page still lists Thomas' address in Italy

Tim

On Thu, Apr 14, 2011 at 10:05:47AM +0200, Gergely Katona wrote:
 ESCET is also very useful to reveal small, but significant
 differences. It also identifies conformationally invariant regions for
 superposition.
 
 http://schneider.group.ifom-ieo-campus.it/escet/index.html
 
 Gergely
 
 On Thu, Apr 14, 2011 at 9:34 AM, Tim Gruene t...@shelx.uni-ac.gwdg.de wrote:
  Hello Rex,
 
  most programs probably use similar algorithms for superpositions, so you can
  pick your choice:
  - O
  - lsqman
  - lsqkab
  - coot
  - ...
  are all similarily comfortable to use in my opinion.
 
  Tim
 
  On Wed, Apr 13, 2011 at 09:18:27PM +0100, REX PALMER wrote:
  Dear All
  What is the best program to use for comparing two protein structures which 
  are very similar both structurally and wrt aa sequence? ie to get the rms 
  deviations both generally and in selected regions.
 
  Rex Palmer
  Birkbeck College
 
  --
  --
  Tim Gruene
  Institut fuer anorganische Chemie
  Tammannstr. 4
  D-37077 Goettingen
 
  phone: +49 (0)551 39 22149
 
  GPG Key ID = A46BEE1A
 
 
  -BEGIN PGP SIGNATURE-
  Version: GnuPG v1.4.10 (GNU/Linux)
 
  iD8DBQFNpqOSUxlJ7aRr7hoRAuLIAJ0Tf�᠟㤛聬틢谋擄ਏ�
  x3TuOjPcJqLZgL1vnANuUV0=
  =vQE1
  -END PGP SIGNATURE-
 
 
 
 
 
 -- 
 Gergely Katona, PhD
 associate professor, docent
 Department of Chemistry, University of Gothenburg
 Box 462, 40530 Göteborg, Sweden
 Tel: +46-31-786-3959 / M: +46-70-716-7586 / Fax: +46-31-786-3910
 Web: http://www.csb.gu.se/katona, Email: gergely.kat...@chem.gu.se

-- 
--
Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen

phone: +49 (0)551 39 22149

GPG Key ID = A46BEE1A



signature.asc
Description: Digital signature


Re: [ccp4bb] Comparing two proteins

2011-04-14 Thread Francois Berenger

This tool looks cool also (especially to all the maximum likelihood fans
of this list I guess):
http://www.theseus3d.org/

---
Theseus is a program that simultaneously superimposes multiple 
macromolecular structures. Instead of using the conventional 
least-squares criteria, Theseus finds the optimal solution to the 
superposition problem using the method of maximum likelihood.

---

Tim Gruene wrote:

Yes, I forgot about escet. The more up to date wab address is
http://webapps.embl-hamburg.de/escet/
even though that page still lists Thomas' address in Italy

Tim

On Thu, Apr 14, 2011 at 10:05:47AM +0200, Gergely Katona wrote:

ESCET is also very useful to reveal small, but significant
differences. It also identifies conformationally invariant regions for
superposition.

http://schneider.group.ifom-ieo-campus.it/escet/index.html

Gergely

On Thu, Apr 14, 2011 at 9:34 AM, Tim Gruene t...@shelx.uni-ac.gwdg.de wrote:

Hello Rex,

most programs probably use similar algorithms for superpositions, so you can
pick your choice:
- O
- lsqman
- lsqkab
- coot
- ...
are all similarily comfortable to use in my opinion.

Tim

On Wed, Apr 13, 2011 at 09:18:27PM +0100, REX PALMER wrote:

Dear All
What is the best program to use for comparing two protein structures which are 
very similar both structurally and wrt aa sequence? ie to get the rms 
deviations both generally and in selected regions.

Rex Palmer
Birkbeck College

--
--
Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen

phone: +49 (0)551 39 22149

GPG Key ID = A46BEE1A


-BEGIN PGP SIGNATURE-
Version: GnuPG v1.4.10 (GNU/Linux)

iD8DBQFNpqOSUxlJ7aRr7hoRAuLIAJ0Tf???
x3TuOjPcJqLZgL1vnANuUV0=
=vQE1
-END PGP SIGNATURE-





--
Gergely Katona, PhD
associate professor, docent
Department of Chemistry, University of Gothenburg
Box 462, 40530 Göteborg, Sweden
Tel: +46-31-786-3959 / M: +46-70-716-7586 / Fax: +46-31-786-3910
Web: http://www.csb.gu.se/katona, Email: gergely.kat...@chem.gu.se




Re: [ccp4bb] Reproducing crystals.

2011-04-14 Thread Patrick Shaw Stewart
Jun Yong and Jobichen

(I've mentioned this before, but ) - both of your projects jump out as very
good targets for microseeding with random screens.  This method often gives
extra hits and better crystals because it is more likely that crystals will
grow in the metastable zone.  It often reduces the *need *for optimization.

Read Allan D'Arcy's excellent paper, plus Obmolova et al for a spectacular
example.  Our web site has some recent tips that may help you too.

Good luck

Patrick


D'Arcy, A., Villard, F., Marsh, M. An automated microseed matrix screening
method for protein crystallization, 2007, Acta Crystallographica, D63,
550-554.


G. Obmolova, T. J. Malia, A. Teplyakov, R. Sweet and G. L. Gilliland.
 Promoting crystallization of antibody-antigen complexes via microseed
matrix screening  Acta Cryst. (2010). D66, 927-933


http://www.douglas.co.uk/mms.htm

*
*

On Tue, Apr 12, 2011 at 1:07 PM, Jun Yong Ha j...@princeton.edu wrote:

  Hi all,

 Recently, I produced crystals with MBClass1-64 which contains PEG4000,
 HEPES-Na and NaCl. But, I struggled to reproduce crystals. I tried to set up
 tray with different batch of solution. I got the crystals only from 2008
 solution, but not from fresh ones. I asked technical service of Qiagen, but
 they did not have any stock.

 pH between fresh and old solution is the same. I could reproduce crystals
 with this old solution 100% when setting up.

 Do you have any experience like this? Is PEG4000 degraded or oxidized?

 Please help me.

 Thanks in advance.




-- 
 patr...@douglas.co.ukDouglas Instruments Ltd.
 DouglasHouse, EastGarston, Hungerford, Berkshire, RG177HD, UK
 Directors: Peter Baldock, Patrick Shaw Stewart

 http://www.douglas.co.uk
 Tel: 44 (0) 148-864-9090US toll-free 1-877-225-2034
 Regd. England 2177994, VAT Reg. GB 480 7371 36


Re: [ccp4bb] Comparing two proteins

2011-04-14 Thread Eleanor Dodson

On 04/13/2011 09:18 PM, REX PALMER wrote:

Dear All
What is the best program to use for comparing two protein structures which are 
very similar both structurally and wrt aa sequence? ie to get the rms 
deviations both generally and in selected regions.

Rex Palmer
Birkbeck College



Using CCP4 go to the coordinate utility

Superpose molecules

You can either compare things using secondary structure or by specifying 
residue spans


Underlying programs are PISA (also available at the BI msd server) and 
LSQKAB


Eleanor


Re: [ccp4bb] about RMSD bond lengths and angles

2011-04-14 Thread Ian Tickle
See this thread:

https://www.jiscmail.ac.uk/cgi-bin/webadmin?A1=ind1009L=CCP4BB#58

Cheers

-- Ian

On Wed, Apr 13, 2011 at 10:05 PM, Jiamu Du jiam...@gmail.com wrote:
 Dear All,
 I am wondering about the ranges of RMSD bond lengths and angles. What are
 the acceptable ranges for these two values? Is there some statistics for
 them?
 Thanks and best wishes.





Re: [ccp4bb] Reproducing crystals.

2011-04-14 Thread Chen Guttman
Hey Jun,
If it's an old batch check and see if you have microorganisms living in the
stock or proliferating in the drop - see the paper by Bai et al:
doi:10.1107/S1744309107002904
In this paper they demonstrated how they could not reproduce a crystal hit
from an old screen up until they realized a fungi that grew in the drop has
been secreting protease that chewed up certain part of their protein - once
they have utilized in-situ proteolysis they managed to reproduce there
crystals with their home-made ingredients and, of course, solve the
structure. In line with this, and if it is possible, pickup one of those
crystals and run it on a gel as they did so to make sure it is in the
correct size and not a truncated version.
Good luck,
Chen

---
Chen Guttman
The Zarivach laboratory for Macromolecular Crystallography
Building 39, Room 009B
Ben-Gurion University of the Negev
POBox 653
Zip Code 84105
Beer-Sheva
Israel
http://lifeserv.bgu.ac.il/wb/zarivach
Tel. +972-8-6479519
Fax. +972-8-6472970



On Tue, Apr 12, 2011 at 13:56, Jun Yong Ha j...@princeton.edu wrote:

 Hi all,

 Recently, I produced crystals with MBClass1-64 which contains PEG4000,
 HEPES-Na and NaCl. But, I struggled to reproduce crystals. I tried to set up
 tray with different batch of solution. I got the crystals only from 2008
 solution, but not from fresh ones. I asked technical service of Qiagen, but
 they did not have any stock.

 pH between fresh and old solution is the same. I could reproduce crystals
 with this old solution 100% when setting up.

 Do you have any experience like this? Is PEG4000 degraded or oxidized?

 Please help me.

 Thanks in advance.



Re: [ccp4bb] Comparing two proteins

2011-04-14 Thread Katie Carr
I would like to compare several very similar structures (more than 10) to get 
the rms deviation over all. Is this possible with any program?
Thanks
Katie Carr
University of Nottingham

-Original Message-
From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Eleanor 
Dodson
Sent: 14 April 2011 11:51
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] Comparing two proteins

On 04/13/2011 09:18 PM, REX PALMER wrote:
 Dear All
 What is the best program to use for comparing two protein structures which 
 are very similar both structurally and wrt aa sequence? ie to get the rms 
 deviations both generally and in selected regions.

 Rex Palmer
 Birkbeck College


Using CCP4 go to the coordinate utility

Superpose molecules

You can either compare things using secondary structure or by specifying 
residue spans

Underlying programs are PISA (also available at the BI msd server) and 
LSQKAB

Eleanor
This message and any attachment are intended solely for the addressee and may 
contain confidential information. If you have received this message in error, 
please send it back to me, and immediately delete it.   Please do not use, copy 
or disclose the information contained in this message or in any attachment.  
Any views or opinions expressed by the author of this email do not necessarily 
reflect the views of the University of Nottingham.

This message has been checked for viruses but the contents of an attachment
may still contain software viruses which could damage your computer system:
you are advised to perform your own checks. Email communications with the
University of Nottingham may be monitored as permitted by UK legislation.

[ccp4bb] Femtosecond Electron Beam

2011-04-14 Thread Jacob Keller
Dear Crystallographers,

is there any reason why we are not considering using super-intense
femtosecond electron bursts, instead of photons? Since the scattering
of electrons is much more efficient, and because they can be focussed
to solve the phase problem, it seems that it might be worthwhile to
explore that route of single-molecule structure solution by using
electrospray techniques similar to the recently-reported results using
the FEL. Is there some technical limitation which would hinder this
possibility?

JPK

-- 
***
Jacob Pearson Keller
Northwestern University
Medical Scientist Training Program
cel: 773.608.9185
email: j-kell...@northwestern.edu
***


Re: [ccp4bb] NCSMASK question

2011-04-14 Thread Kevin Cowtan
If you are trying to make a mask in spacegroup P21, that;s not the way 
to do it.


Make the mask in NCSMASK without a symmetry keyword. Then run mapmask to 
change the spacegroup to P 21 and use EXPAND OVERLAP to generate the 
symmetry copies of the mask.


Hailiang Zhang wrote:

Hi,

I want to generate a mask using NCSMASK; however, whenever I tried to add
the SYMMETRY keyword, and output mask cannot be opened in coot. The
following is my script and I was testing on PDB# 2VZ8. Thanks in advance
for any suggestions:

ncsmask xyzin ${EOMDATA}/2VZ8.pdb mskout 2VZ8-ncs.msk  eof
SYMMETRY 4
END
eof


Hailiang



--
EMAIL DISCLAIMER http://www.york.ac.uk/docs/disclaimer/email.htm


Re: [ccp4bb] Reproducing crystals.

2011-04-14 Thread Raj Gosavi
I once had a similar problem. The crystals only reproduced when grown in 
condition containing PEG 8000 from SIGMA but not from FLUKA. This difference 
may not affect crystals from other proteins but some proteins are more 
sensitive to slight changes than others. Since you found out that the stock is 
not available, it will be worthwhile to try making stock containing PEG 4000 
and maybe also try PEG 4000 from other suppliers.

-Raj


[ccp4bb] superpose atom selection

2011-04-14 Thread goslar
Hello all,
from the ccp4 manual:
http://www.ccp4.ac.uk/html/superpose.html
snip
superpose foo_1st.pdb [-s CID1] foo_2nd.pdb [-s CID2] [ foo_out.pdb ]

where [-s CID1/2] are optional selection strings in MMDB convention,
and [foo_out.pdb] is optional output file.
/snip
Please, could someone point me to documentation of said MMDB convention.
Many thanks in advance,
Wolfram Tempel


Re: [ccp4bb] Femtosecond Electron Beam

2011-04-14 Thread Colin Nave
Jacob
Very good question.

People are considering this sort of thing. See for example
http://www-spires.slac.stanford.edu/cgi-wrap/getdoc/slac-pub-12162.pdf

Due to coulomb explosion one normally needs MeV beams to get the short bunch 
length. MeV beams also give a more reasonable penetration depth (not relevant 
for single molecules). I think the problem is that the divergence is too high 
to resolve diffraction spots from protein crystals (or in other words 
insufficient coherence). Probably fine for many small molecule crystals though. 
You mentioned single molecules, presumably protein molecules and I think the 
same would apply if trying to observe the scattering.

One could try imaging (i.e. with an electron lens) rather than do diffraction. 
I presume this is what you mean by focussed to solve the phase problem. 
However, I understand that there are problems with this as well for MeV beams 
but I can't remember the exact details. Can look it up if you are interested.

There could of course be technical advances which would make some of these 
ideas possible. I think a group at Eindhoven have plans to get round some of 
the problems. Again I would have to look up the details.

Regards
 Colin





 -Original Message-
 From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of
 Jacob Keller
 Sent: 14 April 2011 14:39
 To: CCP4BB@JISCMAIL.AC.UK
 Subject: [ccp4bb] Femtosecond Electron Beam
 
 Dear Crystallographers,
 
 is there any reason why we are not considering using super-intense
 femtosecond electron bursts, instead of photons? Since the scattering
 of electrons is much more efficient, and because they can be focussed
 to solve the phase problem, it seems that it might be worthwhile to
 explore that route of single-molecule structure solution by using
 electrospray techniques similar to the recently-reported results using
 the FEL. Is there some technical limitation which would hinder this
 possibility?
 
 JPK
 
 --
 ***
 Jacob Pearson Keller
 Northwestern University
 Medical Scientist Training Program
 cel: 773.608.9185
 email: j-kell...@northwestern.edu
 ***


Re: [ccp4bb] Comparing two proteins

2011-04-14 Thread Bosch, Juergen
I have not seen MUSTANG in the list yet.
http://pxgrid.med.monash.edu.au:8080/mustangserver/
Jürgen

On Apr 14, 2011, at 9:06 AM, Katie Carr wrote:

I would like to compare several very similar structures (more than 10) to get 
the rms deviation over all. Is this possible with any program?
Thanks
Katie Carr
University of Nottingham

-Original Message-
From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Eleanor 
Dodson
Sent: 14 April 2011 11:51
To: CCP4BB@JISCMAIL.AC.UKmailto:CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] Comparing two proteins

On 04/13/2011 09:18 PM, REX PALMER wrote:
Dear All
What is the best program to use for comparing two protein structures which are 
very similar both structurally and wrt aa sequence? ie to get the rms 
deviations both generally and in selected regions.

Rex Palmer
Birkbeck College


Using CCP4 go to the coordinate utility

Superpose molecules

You can either compare things using secondary structure or by specifying
residue spans

Underlying programs are PISA (also available at the BI msd server) and
LSQKAB

Eleanor
This message and any attachment are intended solely for the addressee and may 
contain confidential information. If you have received this message in error, 
please send it back to me, and immediately delete it.   Please do not use, copy 
or disclose the information contained in this message or in any attachment.  
Any views or opinions expressed by the author of this email do not necessarily 
reflect the views of the University of Nottingham.

This message has been checked for viruses but the contents of an attachment
may still contain software viruses which could damage your computer system:
you are advised to perform your own checks. Email communications with the
University of Nottingham may be monitored as permitted by UK legislation.

..
Jürgen Bosch
Johns Hopkins Bloomberg School of Public Health
Department of Biochemistry  Molecular Biology
Johns Hopkins Malaria Research Institute
615 North Wolfe Street, W8708
Baltimore, MD 21205
Phone: +1-410-614-4742
Lab:  +1-410-614-4894
Fax:  +1-410-955-3655
http://web.mac.com/bosch_lab/





[ccp4bb] Fwd: superpose atom selection

2011-04-14 Thread goslar
(Should have) found it!
http://www.ccp4.ac.uk/html/pdbcur.html#atom_selection
Did not fully RTM. My aplogies.
W.


-- Forwarded message --
From: goslar gos...@gmail.com
Date: Thu, Apr 14, 2011 at 10:19 AM
Subject: superpose atom selection
To: CCP4BB@jiscmail.ac.uk


Hello all,
from the ccp4 manual:
http://www.ccp4.ac.uk/html/superpose.html
snip
superpose foo_1st.pdb [-s CID1] foo_2nd.pdb [-s CID2] [ foo_out.pdb ]

where [-s CID1/2] are optional selection strings in MMDB convention,
and [foo_out.pdb] is optional output file.
/snip
Please, could someone point me to documentation of said MMDB convention.
Many thanks in advance,
Wolfram Tempel


Re: [ccp4bb] Femtosecond Electron Beam

2011-04-14 Thread Petr Leiman
People are looking into how to fit the old retired MeV microscopes with pulsed 
electron guns (problem is there are very few of those beasts left). If this 
works, such a machine will produce equivalent results to FEL but at a fraction 
of the cost. 

The group at Eindhoven, which Colin had mentioned, has already made a 
significant progress in achieving both time and spatial coherence. They are 
able to manipulate electrons in ultrashort electron bunches akin to spins in an 
NMR machine:
http://prl.aps.org/abstract/PRL/v105/i26/e264801
http://jap.aip.org/resource/1/japiau/v109/i3/p033302_s1
And this is due to the fact that electrons can be focused with lenses. Amazing 
stuff. We will hear more about this for sure.

Sincerely,

Petr


From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Colin Nave 
[colin.n...@diamond.ac.uk]
Sent: Thursday, April 14, 2011 16:50
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] Femtosecond Electron Beam

Jacob
Very good question.

People are considering this sort of thing. See for example
http://www-spires.slac.stanford.edu/cgi-wrap/getdoc/slac-pub-12162.pdf

Due to coulomb explosion one normally needs MeV beams to get the short bunch 
length. MeV beams also give a more reasonable penetration depth (not relevant 
for single molecules). I think the problem is that the divergence is too high 
to resolve diffraction spots from protein crystals (or in other words 
insufficient coherence). Probably fine for many small molecule crystals though. 
You mentioned single molecules, presumably protein molecules and I think the 
same would apply if trying to observe the scattering.

One could try imaging (i.e. with an electron lens) rather than do diffraction. 
I presume this is what you mean by focussed to solve the phase problem. 
However, I understand that there are problems with this as well for MeV beams 
but I can't remember the exact details. Can look it up if you are interested.

There could of course be technical advances which would make some of these 
ideas possible. I think a group at Eindhoven have plans to get round some of 
the problems. Again I would have to look up the details.

Regards
 Colin





 -Original Message-
 From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of
 Jacob Keller
 Sent: 14 April 2011 14:39
 To: CCP4BB@JISCMAIL.AC.UK
 Subject: [ccp4bb] Femtosecond Electron Beam

 Dear Crystallographers,

 is there any reason why we are not considering using super-intense
 femtosecond electron bursts, instead of photons? Since the scattering
 of electrons is much more efficient, and because they can be focussed
 to solve the phase problem, it seems that it might be worthwhile to
 explore that route of single-molecule structure solution by using
 electrospray techniques similar to the recently-reported results using
 the FEL. Is there some technical limitation which would hinder this
 possibility?

 JPK

 --
 ***
 Jacob Pearson Keller
 Northwestern University
 Medical Scientist Training Program
 cel: 773.608.9185
 email: j-kell...@northwestern.edu
 ***


Re: [ccp4bb] Fwd: superpose atom selection

2011-04-14 Thread Eugene Krissinel
Only bear in mind that superpose relies on the presence of secondary structure, 
so that your selections should always include at least 3 SSEs.

Eugene.


On 14 Apr 2011, at 15:45, goslar wrote:

 (Should have) found it!
 http://www.ccp4.ac.uk/html/pdbcur.html#atom_selection
 Did not fully RTM. My aplogies.
 W.
 
 
 -- Forwarded message --
 From: goslar gos...@gmail.com
 Date: Thu, Apr 14, 2011 at 10:19 AM
 Subject: superpose atom selection
 To: CCP4BB@jiscmail.ac.uk
 
 
 Hello all,
 from the ccp4 manual:
 http://www.ccp4.ac.uk/html/superpose.html
 snip
 superpose foo_1st.pdb [-s CID1] foo_2nd.pdb [-s CID2] [ foo_out.pdb ]
 
 where [-s CID1/2] are optional selection strings in MMDB convention,
 and [foo_out.pdb] is optional output file.
 /snip
 Please, could someone point me to documentation of said MMDB convention.
 Many thanks in advance,
 Wolfram Tempel


Re: [ccp4bb] Femtosecond Electron Beam

2011-04-14 Thread Jrh
Dear Jacob,
Ahmed Zewail's papers are worth consulting on this, although not protein/bio.  
See also the book by Zewail and Thomas, recently published, easily findable on 
amazon etc, as a handy overview.
Best wishes,
John 

Prof John R Helliwell DSc


On 14 Apr 2011, at 14:38, Jacob Keller j-kell...@fsm.northwestern.edu wrote:

 Dear Crystallographers,
 
 is there any reason why we are not considering using super-intense
 femtosecond electron bursts, instead of photons? Since the scattering
 of electrons is much more efficient, and because they can be focussed
 to solve the phase problem, it seems that it might be worthwhile to
 explore that route of single-molecule structure solution by using
 electrospray techniques similar to the recently-reported results using
 the FEL. Is there some technical limitation which would hinder this
 possibility?
 
 JPK
 
 -- 
 ***
 Jacob Pearson Keller
 Northwestern University
 Medical Scientist Training Program
 cel: 773.608.9185
 email: j-kell...@northwestern.edu
 ***


Re: [ccp4bb] NCSMASK question

2011-04-14 Thread Hailiang Zhang
Thanks a lot!
 If you are trying to make a mask in spacegroup P21, that;s not the way
 to do it.

 Make the mask in NCSMASK without a symmetry keyword. Then run mapmask to
 change the spacegroup to P 21 and use EXPAND OVERLAP to generate the
 symmetry copies of the mask.

 Hailiang Zhang wrote:
 Hi,

 I want to generate a mask using NCSMASK; however, whenever I tried to
 add
 the SYMMETRY keyword, and output mask cannot be opened in coot. The
 following is my script and I was testing on PDB# 2VZ8. Thanks in advance
 for any suggestions:

 ncsmask xyzin ${EOMDATA}/2VZ8.pdb mskout 2VZ8-ncs.msk  eof
 SYMMETRY 4
 END
 eof


 Hailiang


 --
 EMAIL DISCLAIMER http://www.york.ac.uk/docs/disclaimer/email.htm




[ccp4bb] reference on the van der Waals contact distance

2011-04-14 Thread Rongjin Guan
Hello,

I often see these vdW contact distance cut-off numbers (see below) in papers, 
but no 
reference was given. 

Contact distances are the following maximum allowed values: C-C, 4.1 Å; C-N, 
3.8 Å; 
C-O, 3.7 Å; O-O, 3.3 Å; O-N, 3.4 Å; N-N, 3.4 Å; C-S, 4.1 Å; O-S, 3.7 Å; N-S, 
3.8 Å.

 I am curious how these numbers were developed. For example, S has a larger vdW 
radius 
than C, but the vdW contact cut-offs are the same as for C.

Does any one know such an old reference or textbook for these numbers?

Thanks

Rongjin Guan


Re: [ccp4bb] Femtosecond Electron Beam

2011-04-14 Thread Colin Nave
Petr has provided the Eindhoven links.

For more details on fast electron imaging (as opposed to diffraction) see 
https://e-reports-ext.llnl.gov/pdf/343044.pdf

Apparently stochastic scattering of the electrons at the high current densities 
necessary for short pulsed sources result in blurring  in the image. The paper 
says that 10nm spatial and 10ps temporal resolution could be achieved with 5MeV 
electrons and annular dark field imaging. 

Of course more recent developments at Eindhoven and elsewhere might get round 
some of the limitations.


Colin

 -Original Message-
 From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of
 Petr Leiman
 Sent: 14 April 2011 16:23
 To: CCP4BB@JISCMAIL.AC.UK
 Subject: Re: [ccp4bb] Femtosecond Electron Beam
 
 People are looking into how to fit the old retired MeV microscopes with
 pulsed electron guns (problem is there are very few of those beasts
 left). If this works, such a machine will produce equivalent results to
 FEL but at a fraction of the cost.
 
 The group at Eindhoven, which Colin had mentioned, has already made a
 significant progress in achieving both time and spatial coherence. They
 are able to manipulate electrons in ultrashort electron bunches akin to
 spins in an NMR machine:
 http://prl.aps.org/abstract/PRL/v105/i26/e264801
 http://jap.aip.org/resource/1/japiau/v109/i3/p033302_s1
 And this is due to the fact that electrons can be focused with lenses.
 Amazing stuff. We will hear more about this for sure.
 
 Sincerely,
 
 Petr
 
 
 From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Colin
 Nave [colin.n...@diamond.ac.uk]
 Sent: Thursday, April 14, 2011 16:50
 To: CCP4BB@JISCMAIL.AC.UK
 Subject: Re: [ccp4bb] Femtosecond Electron Beam
 
 Jacob
 Very good question.
 
 People are considering this sort of thing. See for example
 http://www-spires.slac.stanford.edu/cgi-wrap/getdoc/slac-pub-12162.pdf
 
 Due to coulomb explosion one normally needs MeV beams to get the short
 bunch length. MeV beams also give a more reasonable penetration depth
 (not relevant for single molecules). I think the problem is that the
 divergence is too high to resolve diffraction spots from protein
 crystals (or in other words insufficient coherence). Probably fine for
 many small molecule crystals though. You mentioned single molecules,
 presumably protein molecules and I think the same would apply if trying
 to observe the scattering.
 
 One could try imaging (i.e. with an electron lens) rather than do
 diffraction. I presume this is what you mean by focussed to solve the
 phase problem. However, I understand that there are problems with this
 as well for MeV beams but I can't remember the exact details. Can look
 it up if you are interested.
 
 There could of course be technical advances which would make some of
 these ideas possible. I think a group at Eindhoven have plans to get
 round some of the problems. Again I would have to look up the details.
 
 Regards
  Colin
 
 
 
 
 
  -Original Message-
  From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of
  Jacob Keller
  Sent: 14 April 2011 14:39
  To: CCP4BB@JISCMAIL.AC.UK
  Subject: [ccp4bb] Femtosecond Electron Beam
 
  Dear Crystallographers,
 
  is there any reason why we are not considering using super-intense
  femtosecond electron bursts, instead of photons? Since the scattering
  of electrons is much more efficient, and because they can be focussed
  to solve the phase problem, it seems that it might be worthwhile to
  explore that route of single-molecule structure solution by using
  electrospray techniques similar to the recently-reported results
 using
  the FEL. Is there some technical limitation which would hinder this
  possibility?
 
  JPK
 
  --
  ***
  Jacob Pearson Keller
  Northwestern University
  Medical Scientist Training Program
  cel: 773.608.9185
  email: j-kell...@northwestern.edu
  ***


Re: [ccp4bb] Femtosecond Electron Beam

2011-04-14 Thread Petr Leiman
Dear Colin and all interested in the FEL development.

Please look at the figures in the first link I mentioned. Jom Luiten et al. are 
able to record a 1.25 A resolution diffraction pattern of a gold foil using a 
pulse compressed to 50 fs. Ahmed Zewail is a pioneer of the technique but as 
far as I know his instrumentation is nowhere near Jom's amazing machine.  

Why Jom's paper was not published in one of the high profile journals, ahem, 
magazines, is a mystery to me. 

Petr

On Apr 14, 2011, at 9:11 PM, Colin Nave wrote:

 Petr has provided the Eindhoven links.
 
 For more details on fast electron imaging (as opposed to diffraction) see 
 https://e-reports-ext.llnl.gov/pdf/343044.pdf
 
 Apparently stochastic scattering of the electrons at the high current 
 densities necessary for short pulsed sources result in blurring  in the 
 image. The paper says that 10nm spatial and 10ps temporal resolution could be 
 achieved with 5MeV electrons and annular dark field imaging. 
 
 Of course more recent developments at Eindhoven and elsewhere might get round 
 some of the limitations.
 
 
 Colin
 
 -Original Message-
 From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of
 Petr Leiman
 Sent: 14 April 2011 16:23
 To: CCP4BB@JISCMAIL.AC.UK
 Subject: Re: [ccp4bb] Femtosecond Electron Beam
 
 People are looking into how to fit the old retired MeV microscopes with
 pulsed electron guns (problem is there are very few of those beasts
 left). If this works, such a machine will produce equivalent results to
 FEL but at a fraction of the cost.
 
 The group at Eindhoven, which Colin had mentioned, has already made a
 significant progress in achieving both time and spatial coherence. They
 are able to manipulate electrons in ultrashort electron bunches akin to
 spins in an NMR machine:
 http://prl.aps.org/abstract/PRL/v105/i26/e264801
 http://jap.aip.org/resource/1/japiau/v109/i3/p033302_s1
 And this is due to the fact that electrons can be focused with lenses.
 Amazing stuff. We will hear more about this for sure.
 
 Sincerely,
 
 Petr
 
 
 From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Colin
 Nave [colin.n...@diamond.ac.uk]
 Sent: Thursday, April 14, 2011 16:50
 To: CCP4BB@JISCMAIL.AC.UK
 Subject: Re: [ccp4bb] Femtosecond Electron Beam
 
 Jacob
 Very good question.
 
 People are considering this sort of thing. See for example
 http://www-spires.slac.stanford.edu/cgi-wrap/getdoc/slac-pub-12162.pdf
 
 Due to coulomb explosion one normally needs MeV beams to get the short
 bunch length. MeV beams also give a more reasonable penetration depth
 (not relevant for single molecules). I think the problem is that the
 divergence is too high to resolve diffraction spots from protein
 crystals (or in other words insufficient coherence). Probably fine for
 many small molecule crystals though. You mentioned single molecules,
 presumably protein molecules and I think the same would apply if trying
 to observe the scattering.
 
 One could try imaging (i.e. with an electron lens) rather than do
 diffraction. I presume this is what you mean by focussed to solve the
 phase problem. However, I understand that there are problems with this
 as well for MeV beams but I can't remember the exact details. Can look
 it up if you are interested.
 
 There could of course be technical advances which would make some of
 these ideas possible. I think a group at Eindhoven have plans to get
 round some of the problems. Again I would have to look up the details.
 
 Regards
 Colin
 
 
 
 
 
 -Original Message-
 From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of
 Jacob Keller
 Sent: 14 April 2011 14:39
 To: CCP4BB@JISCMAIL.AC.UK
 Subject: [ccp4bb] Femtosecond Electron Beam
 
 Dear Crystallographers,
 
 is there any reason why we are not considering using super-intense
 femtosecond electron bursts, instead of photons? Since the scattering
 of electrons is much more efficient, and because they can be focussed
 to solve the phase problem, it seems that it might be worthwhile to
 explore that route of single-molecule structure solution by using
 electrospray techniques similar to the recently-reported results
 using
 the FEL. Is there some technical limitation which would hinder this
 possibility?
 
 JPK
 
 --
 ***
 Jacob Pearson Keller
 Northwestern University
 Medical Scientist Training Program
 cel: 773.608.9185
 email: j-kell...@northwestern.edu
 ***


Re: [ccp4bb] Femtosecond Electron Beam

2011-04-14 Thread Colin Nave
Petr
Yes, I saw the figure. Similar ones appear in the Hastings et. al. paper (the 
SLAC one I referenced). They use a much higher energy beam to get the short 
pulse length.

I still believe the issues are

1. For diffraction, can you get a low enough electron beam divergence to 
resolve larger unit cells? The peaks appear rather broad in the foil 
experiments. Luiten et. al. believe they can extend the technique to resolve 
cells of a few tens of nm which would be fine. Their ideas for doing this 
appear to be quite novel. I don't know if they have demonstrated this though.
2. Given the above, will there be enough electrons in one of the short pulses 
to get enough statistics for a biological molecule or protein nano-crystal? I 
have not seen calculations for this for electron beams (as has been done for 
the FEL x-ray beams). Actually it should be quite easy to do as the cross 
sections are all available. 
3. For imaging (i.e. using an objective lens) is the blurring I mention going 
to be a fundamental limitation and what will this limitation be?

These instruments would be useful for material science applications and fast 
chemistry investigations where some of the above issues would not be relevant. 
Not sure for imaging biological molecules. We will see.

Finally saying Phys Rev Let is not a high impact journal would probably upset 
my physicist colleagues - that's fine though!

Regards
   Colin

 -Original Message-
 From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of
 Petr Leiman
 Sent: 14 April 2011 21:07
 To: CCP4BB@JISCMAIL.AC.UK
 Subject: Re: [ccp4bb] Femtosecond Electron Beam
 
 Dear Colin and all interested in the FEL development.
 
 Please look at the figures in the first link I mentioned. Jom Luiten et
 al. are able to record a 1.25 A resolution diffraction pattern of a
 gold foil using a pulse compressed to 50 fs. Ahmed Zewail is a pioneer
 of the technique but as far as I know his instrumentation is nowhere
 near Jom's amazing machine.
 
 Why Jom's paper was not published in one of the high profile journals,
 ahem, magazines, is a mystery to me.
 
 Petr
 
 On Apr 14, 2011, at 9:11 PM, Colin Nave wrote:
 
  Petr has provided the Eindhoven links.
 
  For more details on fast electron imaging (as opposed to diffraction)
 see https://e-reports-ext.llnl.gov/pdf/343044.pdf
 
  Apparently stochastic scattering of the electrons at the high current
 densities necessary for short pulsed sources result in blurring  in the
 image. The paper says that 10nm spatial and 10ps temporal resolution
 could be achieved with 5MeV electrons and annular dark field imaging.
 
  Of course more recent developments at Eindhoven and elsewhere might
 get round some of the limitations.
 
 
  Colin
 
  -Original Message-
  From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf
 Of
  Petr Leiman
  Sent: 14 April 2011 16:23
  To: CCP4BB@JISCMAIL.AC.UK
  Subject: Re: [ccp4bb] Femtosecond Electron Beam
 
  People are looking into how to fit the old retired MeV microscopes
 with
  pulsed electron guns (problem is there are very few of those beasts
  left). If this works, such a machine will produce equivalent results
 to
  FEL but at a fraction of the cost.
 
  The group at Eindhoven, which Colin had mentioned, has already made
 a
  significant progress in achieving both time and spatial coherence.
 They
  are able to manipulate electrons in ultrashort electron bunches akin
 to
  spins in an NMR machine:
  http://prl.aps.org/abstract/PRL/v105/i26/e264801
  http://jap.aip.org/resource/1/japiau/v109/i3/p033302_s1
  And this is due to the fact that electrons can be focused with
 lenses.
  Amazing stuff. We will hear more about this for sure.
 
  Sincerely,
 
  Petr
 
  
  From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Colin
  Nave [colin.n...@diamond.ac.uk]
  Sent: Thursday, April 14, 2011 16:50
  To: CCP4BB@JISCMAIL.AC.UK
  Subject: Re: [ccp4bb] Femtosecond Electron Beam
 
  Jacob
  Very good question.
 
  People are considering this sort of thing. See for example
  http://www-spires.slac.stanford.edu/cgi-wrap/getdoc/slac-pub-
 12162.pdf
 
  Due to coulomb explosion one normally needs MeV beams to get the
 short
  bunch length. MeV beams also give a more reasonable penetration
 depth
  (not relevant for single molecules). I think the problem is that the
  divergence is too high to resolve diffraction spots from protein
  crystals (or in other words insufficient coherence). Probably fine
 for
  many small molecule crystals though. You mentioned single molecules,
  presumably protein molecules and I think the same would apply if
 trying
  to observe the scattering.
 
  One could try imaging (i.e. with an electron lens) rather than do
  diffraction. I presume this is what you mean by focussed to solve
 the
  phase problem. However, I understand that there are problems with
 this
  as well for MeV beams but I can't remember the 

Re: [ccp4bb] Femtosecond Electron Beam

2011-04-14 Thread Petr Leiman
Colin,

We know that with a dose of 20-30 electrons per A^2, a lot of image processing, 
and insane amount of luck, one can reconstruct cryoEM images to 3 A resolution 
or better. A typical protein molecule is say 100 A in diameter, which is ~8000 
A^2 in projection. So, in an ideal case one needs only 240,000 electrons to 
record an image of a protein molecule with a signal extending to 3A resolution. 

Jacob,

Yes, you are correct. Jom et al. manipulate electron bunches of 1+ Mln 
electrons, which should be enough to record an image of a protein molecule.

Best,

Petr


On Apr 14, 2011, at 11:13 PM, Colin Nave wrote:

 Petr
 Yes, I saw the figure. Similar ones appear in the Hastings et. al. paper (the 
 SLAC one I referenced). They use a much higher energy beam to get the short 
 pulse length.
 
 I still believe the issues are
 
 1. For diffraction, can you get a low enough electron beam divergence to 
 resolve larger unit cells? The peaks appear rather broad in the foil 
 experiments. Luiten et. al. believe they can extend the technique to resolve 
 cells of a few tens of nm which would be fine. Their ideas for doing this 
 appear to be quite novel. I don't know if they have demonstrated this though.
 2. Given the above, will there be enough electrons in one of the short pulses 
 to get enough statistics for a biological molecule or protein nano-crystal? I 
 have not seen calculations for this for electron beams (as has been done for 
 the FEL x-ray beams). Actually it should be quite easy to do as the cross 
 sections are all available. 
 3. For imaging (i.e. using an objective lens) is the blurring I mention going 
 to be a fundamental limitation and what will this limitation be?
 
 These instruments would be useful for material science applications and fast 
 chemistry investigations where some of the above issues would not be 
 relevant. Not sure for imaging biological molecules. We will see.
 
 Finally saying Phys Rev Let is not a high impact journal would probably upset 
 my physicist colleagues - that's fine though!
 
 Regards
   Colin
 
 -Original Message-
 From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of
 Petr Leiman
 Sent: 14 April 2011 21:07
 To: CCP4BB@JISCMAIL.AC.UK
 Subject: Re: [ccp4bb] Femtosecond Electron Beam
 
 Dear Colin and all interested in the FEL development.
 
 Please look at the figures in the first link I mentioned. Jom Luiten et
 al. are able to record a 1.25 A resolution diffraction pattern of a
 gold foil using a pulse compressed to 50 fs. Ahmed Zewail is a pioneer
 of the technique but as far as I know his instrumentation is nowhere
 near Jom's amazing machine.
 
 Why Jom's paper was not published in one of the high profile journals,
 ahem, magazines, is a mystery to me.
 
 Petr
 
 On Apr 14, 2011, at 9:11 PM, Colin Nave wrote:
 
 Petr has provided the Eindhoven links.
 
 For more details on fast electron imaging (as opposed to diffraction)
 see https://e-reports-ext.llnl.gov/pdf/343044.pdf
 
 Apparently stochastic scattering of the electrons at the high current
 densities necessary for short pulsed sources result in blurring  in the
 image. The paper says that 10nm spatial and 10ps temporal resolution
 could be achieved with 5MeV electrons and annular dark field imaging.
 
 Of course more recent developments at Eindhoven and elsewhere might
 get round some of the limitations.
 
 
 Colin
 
 -Original Message-
 From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf
 Of
 Petr Leiman
 Sent: 14 April 2011 16:23
 To: CCP4BB@JISCMAIL.AC.UK
 Subject: Re: [ccp4bb] Femtosecond Electron Beam
 
 People are looking into how to fit the old retired MeV microscopes
 with
 pulsed electron guns (problem is there are very few of those beasts
 left). If this works, such a machine will produce equivalent results
 to
 FEL but at a fraction of the cost.
 
 The group at Eindhoven, which Colin had mentioned, has already made
 a
 significant progress in achieving both time and spatial coherence.
 They
 are able to manipulate electrons in ultrashort electron bunches akin
 to
 spins in an NMR machine:
 http://prl.aps.org/abstract/PRL/v105/i26/e264801
 http://jap.aip.org/resource/1/japiau/v109/i3/p033302_s1
 And this is due to the fact that electrons can be focused with
 lenses.
 Amazing stuff. We will hear more about this for sure.
 
 Sincerely,
 
 Petr
 
 
 From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Colin
 Nave [colin.n...@diamond.ac.uk]
 Sent: Thursday, April 14, 2011 16:50
 To: CCP4BB@JISCMAIL.AC.UK
 Subject: Re: [ccp4bb] Femtosecond Electron Beam
 
 Jacob
 Very good question.
 
 People are considering this sort of thing. See for example
 http://www-spires.slac.stanford.edu/cgi-wrap/getdoc/slac-pub-
 12162.pdf
 
 Due to coulomb explosion one normally needs MeV beams to get the
 short
 bunch length. MeV beams also give a more reasonable penetration
 depth
 (not relevant for single 

Re: [ccp4bb] Femtosecond Electron Beam

2011-04-14 Thread Colin Nave
Petr
Well, not sure - are we doing imaging or diffraction/scattering? What energy 
are the electrons in these sources? The idea of pulsed sources is to put more 
electrons/A^2 and still beat radiation damage. Can one do this when there are 
only around 10^6 electrons in perhaps a rather divergent beam?
Shall we discuss off line (with Jacob) and present our conclusions when/if we 
get agreement?
Regards
 Colin



 -Original Message-
 From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of
 Petr Leiman
 Sent: 14 April 2011 22:59
 To: CCP4BB@JISCMAIL.AC.UK
 Subject: Re: [ccp4bb] Femtosecond Electron Beam
 
 Colin,
 
 We know that with a dose of 20-30 electrons per A^2, a lot of image
 processing, and insane amount of luck, one can reconstruct cryoEM
 images to 3 A resolution or better. A typical protein molecule is say
 100 A in diameter, which is ~8000 A^2 in projection. So, in an ideal
 case one needs only 240,000 electrons to record an image of a protein
 molecule with a signal extending to 3A resolution.
 
 Jacob,
 
 Yes, you are correct. Jom et al. manipulate electron bunches of 1+ Mln
 electrons, which should be enough to record an image of a protein
 molecule.
 
 Best,
 
 Petr
 
 
 On Apr 14, 2011, at 11:13 PM, Colin Nave wrote:
 
  Petr
  Yes, I saw the figure. Similar ones appear in the Hastings et. al.
 paper (the SLAC one I referenced). They use a much higher energy beam
 to get the short pulse length.
 
  I still believe the issues are
 
  1. For diffraction, can you get a low enough electron beam divergence
 to resolve larger unit cells? The peaks appear rather broad in the foil
 experiments. Luiten et. al. believe they can extend the technique to
 resolve cells of a few tens of nm which would be fine. Their ideas for
 doing this appear to be quite novel. I don't know if they have
 demonstrated this though.
  2. Given the above, will there be enough electrons in one of the
 short pulses to get enough statistics for a biological molecule or
 protein nano-crystal? I have not seen calculations for this for
 electron beams (as has been done for the FEL x-ray beams). Actually it
 should be quite easy to do as the cross sections are all available.
  3. For imaging (i.e. using an objective lens) is the blurring I
 mention going to be a fundamental limitation and what will this
 limitation be?
 
  These instruments would be useful for material science applications
 and fast chemistry investigations where some of the above issues would
 not be relevant. Not sure for imaging biological molecules. We will
 see.
 
  Finally saying Phys Rev Let is not a high impact journal would
 probably upset my physicist colleagues - that's fine though!
 
  Regards
Colin
 
  -Original Message-
  From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf
 Of
  Petr Leiman
  Sent: 14 April 2011 21:07
  To: CCP4BB@JISCMAIL.AC.UK
  Subject: Re: [ccp4bb] Femtosecond Electron Beam
 
  Dear Colin and all interested in the FEL development.
 
  Please look at the figures in the first link I mentioned. Jom Luiten
 et
  al. are able to record a 1.25 A resolution diffraction pattern of a
  gold foil using a pulse compressed to 50 fs. Ahmed Zewail is a
 pioneer
  of the technique but as far as I know his instrumentation is nowhere
  near Jom's amazing machine.
 
  Why Jom's paper was not published in one of the high profile
 journals,
  ahem, magazines, is a mystery to me.
 
  Petr
 
  On Apr 14, 2011, at 9:11 PM, Colin Nave wrote:
 
  Petr has provided the Eindhoven links.
 
  For more details on fast electron imaging (as opposed to
 diffraction)
  see https://e-reports-ext.llnl.gov/pdf/343044.pdf
 
  Apparently stochastic scattering of the electrons at the high
 current
  densities necessary for short pulsed sources result in blurring  in
 the
  image. The paper says that 10nm spatial and 10ps temporal resolution
  could be achieved with 5MeV electrons and annular dark field
 imaging.
 
  Of course more recent developments at Eindhoven and elsewhere might
  get round some of the limitations.
 
 
  Colin
 
  -Original Message-
  From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf
  Of
  Petr Leiman
  Sent: 14 April 2011 16:23
  To: CCP4BB@JISCMAIL.AC.UK
  Subject: Re: [ccp4bb] Femtosecond Electron Beam
 
  People are looking into how to fit the old retired MeV microscopes
  with
  pulsed electron guns (problem is there are very few of those
 beasts
  left). If this works, such a machine will produce equivalent
 results
  to
  FEL but at a fraction of the cost.
 
  The group at Eindhoven, which Colin had mentioned, has already
 made
  a
  significant progress in achieving both time and spatial coherence.
  They
  are able to manipulate electrons in ultrashort electron bunches
 akin
  to
  spins in an NMR machine:
  http://prl.aps.org/abstract/PRL/v105/i26/e264801
  http://jap.aip.org/resource/1/japiau/v109/i3/p033302_s1
  And this is due to the fact that electrons can be 

Re: [ccp4bb] Femtosecond Electron Beam

2011-04-14 Thread Jacob Keller
One of the figures they cite is 2.5 electrons per um^2, which I think
means once the whole bunch has gone through. That struck me as being
pretty far from where one needs to be to get structures. Do you know
off hand a comparable figure for the FEL experiment? I assume it would
be many orders of magnitude greater. For example, how many total
photons were in each bunch with the FEL?

JPK

On Thu, Apr 14, 2011 at 5:24 PM, Colin Nave colin.n...@diamond.ac.uk wrote:
 Petr
 Well, not sure - are we doing imaging or diffraction/scattering? What energy 
 are the electrons in these sources? The idea of pulsed sources is to put more 
 electrons/A^2 and still beat radiation damage. Can one do this when there are 
 only around 10^6 electrons in perhaps a rather divergent beam?
 Shall we discuss off line (with Jacob) and present our conclusions when/if we 
 get agreement?
 Regards
  Colin



 -Original Message-
 From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of
 Petr Leiman
 Sent: 14 April 2011 22:59
 To: CCP4BB@JISCMAIL.AC.UK
 Subject: Re: [ccp4bb] Femtosecond Electron Beam

 Colin,

 We know that with a dose of 20-30 electrons per A^2, a lot of image
 processing, and insane amount of luck, one can reconstruct cryoEM
 images to 3 A resolution or better. A typical protein molecule is say
 100 A in diameter, which is ~8000 A^2 in projection. So, in an ideal
 case one needs only 240,000 electrons to record an image of a protein
 molecule with a signal extending to 3A resolution.

 Jacob,

 Yes, you are correct. Jom et al. manipulate electron bunches of 1+ Mln
 electrons, which should be enough to record an image of a protein
 molecule.

 Best,

 Petr


 On Apr 14, 2011, at 11:13 PM, Colin Nave wrote:

  Petr
  Yes, I saw the figure. Similar ones appear in the Hastings et. al.
 paper (the SLAC one I referenced). They use a much higher energy beam
 to get the short pulse length.
 
  I still believe the issues are
 
  1. For diffraction, can you get a low enough electron beam divergence
 to resolve larger unit cells? The peaks appear rather broad in the foil
 experiments. Luiten et. al. believe they can extend the technique to
 resolve cells of a few tens of nm which would be fine. Their ideas for
 doing this appear to be quite novel. I don't know if they have
 demonstrated this though.
  2. Given the above, will there be enough electrons in one of the
 short pulses to get enough statistics for a biological molecule or
 protein nano-crystal? I have not seen calculations for this for
 electron beams (as has been done for the FEL x-ray beams). Actually it
 should be quite easy to do as the cross sections are all available.
  3. For imaging (i.e. using an objective lens) is the blurring I
 mention going to be a fundamental limitation and what will this
 limitation be?
 
  These instruments would be useful for material science applications
 and fast chemistry investigations where some of the above issues would
 not be relevant. Not sure for imaging biological molecules. We will
 see.
 
  Finally saying Phys Rev Let is not a high impact journal would
 probably upset my physicist colleagues - that's fine though!
 
  Regards
    Colin
 
  -Original Message-
  From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf
 Of
  Petr Leiman
  Sent: 14 April 2011 21:07
  To: CCP4BB@JISCMAIL.AC.UK
  Subject: Re: [ccp4bb] Femtosecond Electron Beam
 
  Dear Colin and all interested in the FEL development.
 
  Please look at the figures in the first link I mentioned. Jom Luiten
 et
  al. are able to record a 1.25 A resolution diffraction pattern of a
  gold foil using a pulse compressed to 50 fs. Ahmed Zewail is a
 pioneer
  of the technique but as far as I know his instrumentation is nowhere
  near Jom's amazing machine.
 
  Why Jom's paper was not published in one of the high profile
 journals,
  ahem, magazines, is a mystery to me.
 
  Petr
 
  On Apr 14, 2011, at 9:11 PM, Colin Nave wrote:
 
  Petr has provided the Eindhoven links.
 
  For more details on fast electron imaging (as opposed to
 diffraction)
  see https://e-reports-ext.llnl.gov/pdf/343044.pdf
 
  Apparently stochastic scattering of the electrons at the high
 current
  densities necessary for short pulsed sources result in blurring  in
 the
  image. The paper says that 10nm spatial and 10ps temporal resolution
  could be achieved with 5MeV electrons and annular dark field
 imaging.
 
  Of course more recent developments at Eindhoven and elsewhere might
  get round some of the limitations.
 
 
  Colin
 
  -Original Message-
  From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf
  Of
  Petr Leiman
  Sent: 14 April 2011 16:23
  To: CCP4BB@JISCMAIL.AC.UK
  Subject: Re: [ccp4bb] Femtosecond Electron Beam
 
  People are looking into how to fit the old retired MeV microscopes
  with
  pulsed electron guns (problem is there are very few of those
 beasts
  left). If this works, such a machine will produce equivalent