Re: [ccp4bb] disordered helix

2013-05-14 Thread Bosch, Juergen
This looks to me like a good attempt for GraphEnt. Give it a shot and you might 
be positively surprised.

Jürgen

Sent from my iPad

On May 13, 2013, at 21:26, Dale Tronrud det...@uoxray.uoregon.edu wrote:

Sometimes a floppy bit of a protein is even more floppy in a
 particular crystal form.  Your maps do not appear to support your
 model of a helix in this location.  I would not build it unless
 maps based on later refinement show something reasonable in the
 omit map.  (Of course if you leave out the helix, all your maps
 will be omit maps.)
 
It is quite common to submit models to the PDB that do not
 contain all of the amino acids expected based on the sequence.
 If you can't see where the chain goes you certainly can't be
 expected to build it.
 
 Dale Tronrud
 
 On 05/13/2013 04:23 AM, atul kumar wrote:
 I have attached the map and omit map(after deleting helix) images.
 
 2Fo-Fc(1 sigma)
 
 Fo-Fc(3sigma)
 
 On 5/13/13, Eleanor Dodson eleanor.dod...@york.ac.uk wrote:
 Hard to say without seeing the maps and experimenting. My first check would
 be to set the NTD occupancies to 0.0 - refine the CTD alone, then look at
 the maps in COOT.
 
 Or maybe let an automatic modelling building program such as Buccaneer try
 to rebuild the NTD section, with starting phases from the CTD.
 
 Eleanor
 
 
 
 
 On 13 May 2013 09:04, atul kumar atulsingh21...@gmail.com wrote:
 
 Dear all,
 
 I have solved the structure of my protein by molecular replacement at
 2.9A, with Rfactor and Rfree 18 and 22 respectively. Overall everything
 seems fine, its a two domain protein NTD and CTD, the NTD have high
 average
 B factor compared to CTD. A helix of NTD seems to be disordered, I tried
 different geometric weights but the refined structure does not seem to
 follow proper geometry for this helix. The B-factor of this helix is very
 high compared to overall B factor for NTD and omit map shows only some
 partial density in this region( off course not conclusive). All the
 homologous structure have helix in this region although with high
 B-factor.
 Should I submit the current pdb or need more refinement?
 
 thanks and regards
 
 Atul Kumar
 
 


Re: [ccp4bb] reference for true multiplicity?

2013-05-14 Thread George Sheldrick

Dear Frank,

We did extensive testing of this approach at the beginning of this 
millenium - see

Acta Cryst. D59 (2003) 393 and 688 - but never claimed that it was our idea.

Best wishes,
George

On 05/14/2013 06:50 AM, Frank von Delft wrote:

Hi, I'm meant to know this but I'm blanking, so I'll crowdsource instead:

Anybody know a (the) reference where it was showed that the best SAD 
data is obtained by collecting multiple revolutions at different 
crystal offsets (kappa settings)?  It's axiomatic now (I hope!), but I 
remember seeing someone actually show this.  I thought Sheldrick early 
tweens, but PubMed is not being useful.


(Oh dear, this will unleash references from the 60s, won't it.)

phx




--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-33021 or -33068
Fax. +49-551-39-22582


Re: [ccp4bb] reference for true multiplicity?

2013-05-14 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1

Hi Frank,

I would not call it 'axiomatic' but 'statistics' to reduce the
(stochastic) error by several independent measurements. You can
probably give any statistics textbook as a reference.

In real life, though, you have to compromise with radiation damage,
though. For references I recommend searching journals.iucr.org for
'Garman' as author. If you add 'radiation damaga' as keywords, the
result reduces to 37 hits of choice.

Best,
Tim

On 05/14/2013 06:50 AM, Frank von Delft wrote:
 Hi, I'm meant to know this but I'm blanking, so I'll crowdsource
 instead:
 
 Anybody know a (the) reference where it was showed that the best
 SAD data is obtained by collecting multiple revolutions at
 different crystal offsets (kappa settings)?  It's axiomatic now (I
 hope!), but I remember seeing someone actually show this.  I
 thought Sheldrick early tweens, but PubMed is not being useful.
 
 (Oh dear, this will unleash references from the 60s, won't it.)
 
 phx
 

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

GPG Key ID = A46BEE1A

-BEGIN PGP SIGNATURE-
Version: GnuPG v1.4.12 (GNU/Linux)
Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/

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Re: [ccp4bb] reference for true multiplicity?

2013-05-14 Thread Frank von Delft
It's not about multiplicity, it's about scaling.  See quote I sent 
earlier.  phx.



On 14/05/2013 10:40, Felix Frolow wrote:
I guess that in a standpoint to reduce errors it is easy to improve 
statistical errors by longer counting or by using multiple observations.
However the real enemy at the gate is a systematic error which require 
special skills and experience to detect and to eliminate.
I never understood why to measure not very good data trying to recover 
anomalous signal by improving statistics using very high redundancy 
instead of trying
to collect data which are perfect by minimising systematics errors and 
of course increasing counting time, but with minimum redundancy of 
only 2 ?
Like in good old times with 4 circle diffractometers and good 
scintillation counters that produced true counting statistics:

10 counts - 30% precision
100 counts - 10% precision
1000 counts - 3% precision
1 counts - 1% precision
Canonising and worshipping redundancy looking for true holy 
multiplicity on my taste is counterproductive…..

My 2 NIS   :-)
And of corse - one of the systematic errors is the radiation damage…...
FF

Dr Felix Frolow
Professor of Structural Biology and Biotechnology, Department of 
Molecular Microbiology and Biotechnology

Tel Aviv University 69978, Israel

Acta Crystallographica F, co-editor

e-mail: mbfro...@post.tau.ac.il mailto:mbfro...@post.tau.ac.il
Tel:  ++972-3640-8723
Fax: ++972-3640-9407
Cellular: 0547 459 608

On May 14, 2013, at 11:19 , Tim Gruene t...@shelx.uni-ac.gwdg.de 
mailto:t...@shelx.uni-ac.gwdg.de wrote:



-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1

Hi Frank,

I would not call it 'axiomatic' but 'statistics' to reduce the
(stochastic) error by several independent measurements. You can
probably give any statistics textbook as a reference.

In real life, though, you have to compromise with radiation damage,
though. For references I recommend searching journals.iucr.org 
http://journals.iucr.org for

'Garman' as author. If you add 'radiation damaga' as keywords, the
result reduces to 37 hits of choice.

Best,
Tim

On 05/14/2013 06:50 AM, Frank von Delft wrote:

Hi, I'm meant to know this but I'm blanking, so I'll crowdsource
instead:

Anybody know a (the) reference where it was showed that the best
SAD data is obtained by collecting multiple revolutions at
different crystal offsets (kappa settings)?  It's axiomatic now (I
hope!), but I remember seeing someone actually show this.  I
thought Sheldrick early tweens, but PubMed is not being useful.

(Oh dear, this will unleash references from the 60s, won't it.)

phx



- -- 
- --

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

GPG Key ID = A46BEE1A

-BEGIN PGP SIGNATURE-
Version: GnuPG v1.4.12 (GNU/Linux)
Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/

iD8DBQFRkfN7UxlJ7aRr7hoRAnlWAJ9T4MvGHUGA+HRwOL2i/6rU7KW1xwCcDsAq
KAvPG9FqtNYO2kLqmh7wIZI=
=MNNU
-END PGP SIGNATURE-






Re: [ccp4bb] reference for true multiplicity?

2013-05-14 Thread Phil Evans
We know that our scaling models do not completely describe and compensate for 
all systematic errors, for various reasons including radiation damage (which is 
hard to model). This can be seen by scaling together data collected about 
different axes, where typically the merging statistics between different sweeps 
are worse than those within a sweep. Nevertheless, we would expect that 
averaging the somewhat disparate data should produce a more accurate estimate 
of the true intensity, provided that the underlying true intensities are really 
the same (isomorphism): merging statistics measure precision (internal 
agreement) rather than accuracy.

For measurement of anomalous differences, we should aim to measure the Bijvoet 
reflection pairs in as similar way as possible so that they are likely to have 
the same uncorrected systematic errors, most importantly to collect them close 
together in time, to minimise differences in radiation damage. However it is 
clearly also true that high multiplicity is extremely valuable, indeed 
essential for S-SAD, presumably just to average out errors, both random and 
systematic. Scala has an option to use matched pairs for estimation of 
anomalous differences (ANOMALOUS MATCH) but all the tests I've done using this 
option gave worse results than just merging everything. For this reason I 
haven't implemented the option in Aimless.

Phil

On 14 May 2013, at 12:07, Frank von Delft frank.vonde...@sgc.ox.ac.uk wrote:

 It's not about multiplicity, it's about scaling.  See quote I sent earlier.  
 phx.
 
 
 On 14/05/2013 10:40, Felix Frolow wrote:
 I guess that in a standpoint to reduce errors it is easy to improve 
 statistical errors by longer counting or by using multiple observations.
 However the real enemy at the gate is a systematic error which require 
 special skills and experience to detect and to eliminate.
 I never understood why to measure not very good data trying to recover 
 anomalous signal by improving statistics using very high redundancy instead 
 of trying
 to collect data which are perfect by minimising systematics errors and of 
 course increasing counting time, but with minimum redundancy of only 2 ?
 Like in good old times with 4 circle diffractometers and good scintillation 
 counters that produced true counting statistics:
 10 counts - 30% precision
 100 counts - 10% precision
 1000 counts - 3% precision
 1 counts - 1% precision
 Canonising and worshipping redundancy looking for true holy multiplicity 
 on my taste is counterproductive…..
 My 2 NIS   :-)
 And of corse - one of the systematic errors is the radiation damage…...
 FF
 
 Dr Felix Frolow   
 Professor of Structural Biology and Biotechnology, Department of Molecular 
 Microbiology and Biotechnology
 Tel Aviv University 69978, Israel
 
 Acta Crystallographica F, co-editor
 
 e-mail: mbfro...@post.tau.ac.il
 Tel:  ++972-3640-8723
 Fax: ++972-3640-9407
 Cellular: 0547 459 608
 
 On May 14, 2013, at 11:19 , Tim Gruene t...@shelx.uni-ac.gwdg.de wrote:
 
 -BEGIN PGP SIGNED MESSAGE-
 Hash: SHA1
 
 Hi Frank,
 
 I would not call it 'axiomatic' but 'statistics' to reduce the
 (stochastic) error by several independent measurements. You can
 probably give any statistics textbook as a reference.
 
 In real life, though, you have to compromise with radiation damage,
 though. For references I recommend searching journals.iucr.org for
 'Garman' as author. If you add 'radiation damaga' as keywords, the
 result reduces to 37 hits of choice.
 
 Best,
 Tim
 
 On 05/14/2013 06:50 AM, Frank von Delft wrote:
 Hi, I'm meant to know this but I'm blanking, so I'll crowdsource
 instead:
 
 Anybody know a (the) reference where it was showed that the best
 SAD data is obtained by collecting multiple revolutions at
 different crystal offsets (kappa settings)?  It's axiomatic now (I
 hope!), but I remember seeing someone actually show this.  I
 thought Sheldrick early tweens, but PubMed is not being useful.
 
 (Oh dear, this will unleash references from the 60s, won't it.)
 
 phx
 
 
 - -- 
 - --
 Dr Tim Gruene
 Institut fuer anorganische Chemie
 Tammannstr. 4
 D-37077 Goettingen
 
 GPG Key ID = A46BEE1A
 
 -BEGIN PGP SIGNATURE-
 Version: GnuPG v1.4.12 (GNU/Linux)
 Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/
 
 iD8DBQFRkfN7UxlJ7aRr7hoRAnlWAJ9T4MvGHUGA+HRwOL2i/6rU7KW1xwCcDsAq
 KAvPG9FqtNYO2kLqmh7wIZI=
 =MNNU
 -END PGP SIGNATURE-
 
 


Re: [ccp4bb] reference for true multiplicity?

2013-05-14 Thread Jim Pflugrath
Precision does not trump accuracy is something Michael Blum told me.  

Also Charles Wheelan wrote in his recently published Naked Statistics: “But 
no amount of precision can make up for inaccuracy.” 

I myself have been pleasantly surprised at how low multiplicity can be nowadays 
and still do S-SAD phasing.  And If one uses iodide, the quality of diffraction 
data does not need to be as high as with sulfur-SAD phasing.

Does one need to collect about different rotation axes?  Not always.  I wonder 
now if it would even hide a signal.

Does one need multiplicity of more than 6 to 8?  Not always.  Be careful about 
radiation damage with increasing multiplicity and exposure.

Does one need to minimize radation damage? I definitely think so.

Does one need ot make sure the cryostream is not moving or vibrating your 
sample? Definitely yes.

Does one need enough counting statistics to tease out the signal?  Yes, but 
this depends on the expected signal.

And so on.

I can provide datasets of images if anyone likes.

Jim

[ccp4bb] Fwd: Re: [ccp4bb] reference for true multiplicity?

2013-05-14 Thread Frank von Delft
George points out that the quote I referred to did not make it to the BB 
-- here we go, read below and learn, it is a most succinct summary.

phx

 Original Message 
Subject:Re: [ccp4bb] reference for true multiplicity?
Date:   Tue, 14 May 2013 09:25:22 +0100
From:   Frank von Delft frank.vonde...@sgc.ox.ac.uk
To: George Sheldrick gshe...@shelx.uni-ac.gwdg.de



Thanks!  It's the Acta D59 p688 I was thinking of - start of discussion:

   The results presented here show that it is possible to solve
   protein structures using the anomalous scattering from native
   S atoms measured on a laboratory instrument in a careful but
   relatively routine manner, provided that a sufficiently high
   real redundancy is obtained (ranging from 16 to 44 in these
   experiments). Real redundancy implies measurement of
   equivalent or identical re¯ections with different paths through
   the crystal, not just repeated measurements; this is expedited
   by high crystal symmetry and by the use of a three-circle (or )
   goniometer.

Wise words...

phx


On 14/05/2013 08:06, George Sheldrick wrote:

Dear Frank,

We did extensive testing of this approach at the beginning of this 
millenium - see
Acta Cryst. D59 (2003) 393 and 688 - but never claimed that it was our 
idea.


Best wishes,
George

On 05/14/2013 06:50 AM, Frank von Delft wrote:
Hi, I'm meant to know this but I'm blanking, so I'll crowdsource 
instead:


Anybody know a (the) reference where it was showed that the best SAD 
data is obtained by collecting multiple revolutions at different 
crystal offsets (kappa settings)?  It's axiomatic now (I hope!), but 
I remember seeing someone actually show this.  I thought Sheldrick 
early tweens, but PubMed is not being useful.


(Oh dear, this will unleash references from the 60s, won't it.)

phx










Re: [ccp4bb] Fwd: Re: [ccp4bb] reference for true multiplicity?

2013-05-14 Thread Colin Nave
Yes, a good summary.
The use of the term redundancy (real or otherwise!) in crystallography is 
potentially misleading as the normal usages means superfluous/ surplus to 
requirements.  The closest usage I can find from elsewhere is in information 
theory where it is applied for purposes of error detection when communicating 
over a noisy channel. Seems similar to the crystallographic use.

The more relevant point is what sort of errors would be mitigated by having 
different paths through the crystal. The obvious ones are absorption errors and 
errors in detector calibration. Inverse beam methods can mitigate these by 
ensuring the systematic errors are similar for the reflections being compared. 
However, my interpretation of the Acta D59 paper is that it is accepted that 
systematic errors are present and, by making multiple measurements under 
different conditions, the effect of these systematic errors will be minimised.

Can anyone suggest other sources of error which would be mitigated by having 
different paths through the crystal. I don't think radiation damage (mentioned 
by several people) is one.

Colin

From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Frank von 
Delft
Sent: 14 May 2013 14:23
To: ccp4bb
Subject: [ccp4bb] Fwd: Re: [ccp4bb] reference for true multiplicity?

George points out that the quote I referred to did not make it to the BB -- 
here we go, read below and learn, it is a most succinct summary.
phx

 Original Message 
Subject:

Re: [ccp4bb] reference for true multiplicity?

Date:

Tue, 14 May 2013 09:25:22 +0100

From:

Frank von Delft 
frank.vonde...@sgc.ox.ac.ukmailto:%3cfrank.vonde...@sgc.ox.ac.uk%3e

To:

George Sheldrick 
gshe...@shelx.uni-ac.gwdg.demailto:gshe...@shelx.uni-ac.gwdg.de


Thanks!  It's the Acta D59 p688 I was thinking of - start of discussion:
The results presented here show that it is possible to solve
protein structures using the anomalous scattering from native
S atoms measured on a laboratory instrument in a careful but
relatively routine manner, provided that a sufficiently high
real redundancy is obtained (ranging from 16 to 44 in these
experiments). Real redundancy implies measurement of
equivalent or identical re¯ections with different paths through
the crystal, not just repeated measurements; this is expedited
by high crystal symmetry and by the use of a three-circle (or )
goniometer.
Wise words...

phx


On 14/05/2013 08:06, George Sheldrick wrote:
Dear Frank,

We did extensive testing of this approach at the beginning of this millenium - 
see
Acta Cryst. D59 (2003) 393 and 688 - but never claimed that it was our idea.

Best wishes,
George

On 05/14/2013 06:50 AM, Frank von Delft wrote:

Hi, I'm meant to know this but I'm blanking, so I'll crowdsource instead:

Anybody know a (the) reference where it was showed that the best SAD data is 
obtained by collecting multiple revolutions at different crystal offsets (kappa 
settings)?  It's axiomatic now (I hope!), but I remember seeing someone 
actually show this.  I thought Sheldrick early tweens, but PubMed is not being 
useful.

(Oh dear, this will unleash references from the 60s, won't it.)

phx






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Re: [ccp4bb] Fwd: Re: [ccp4bb] reference for true multiplicity?

2013-05-14 Thread Ethan Merritt
On Tuesday, May 14, 2013 01:58:06 pm Colin Nave wrote:

 The use of the term redundancy (real or otherwise!) in crystallography 
 is potentially misleading as the normal usages means superfluous/ surplus 
 to requirements.  

That may be true in the UK, but on this side of the pond redundancy 
normally refers to ensuring a safety margin by having more of whatever
than is strictly needed for functionality, so that even if some of the
whatsits fail you have enough remaining to go on with. The use of
the term in crystallography is perfectly normal to American ears.

Here's a definition from Wikipedia

 redundancy is the duplication of critical components or functions 
  of a system with the intention of increasing reliability of the 
  system...

just another tidbit of cross-pond difference in language.

Ethan


 The closest usage I can find from elsewhere is in information theory where it 
 is applied for purposes of error detection when communicating over a noisy 
 channel. Seems similar to the crystallographic use.
 
 The more relevant point is what sort of errors would be mitigated by having 
 different paths through the crystal. The obvious ones are absorption errors 
 and errors in detector calibration. Inverse beam methods can mitigate these 
 by ensuring the systematic errors are similar for the reflections being 
 compared. However, my interpretation of the Acta D59 paper is that it is 
 accepted that systematic errors are present and, by making multiple 
 measurements under different conditions, the effect of these systematic 
 errors will be minimised.
 
 Can anyone suggest other sources of error which would be mitigated by having 
 different paths through the crystal. I don't think radiation damage 
 (mentioned by several people) is one.
 
 Colin
 
 From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Frank 
 von Delft
 Sent: 14 May 2013 14:23
 To: ccp4bb
 Subject: [ccp4bb] Fwd: Re: [ccp4bb] reference for true multiplicity?
 
 George points out that the quote I referred to did not make it to the BB -- 
 here we go, read below and learn, it is a most succinct summary.
 phx
 
  Original Message 
 Subject:
 
 Re: [ccp4bb] reference for true multiplicity?
 
 Date:
 
 Tue, 14 May 2013 09:25:22 +0100
 
 From:
 
 Frank von Delft 
 frank.vonde...@sgc.ox.ac.ukmailto:%3cfrank.vonde...@sgc.ox.ac.uk%3e
 
 To:
 
 George Sheldrick 
 gshe...@shelx.uni-ac.gwdg.demailto:gshe...@shelx.uni-ac.gwdg.de
 
 
 Thanks!  It's the Acta D59 p688 I was thinking of - start of discussion:
 The results presented here show that it is possible to solve
 protein structures using the anomalous scattering from native
 S atoms measured on a laboratory instrument in a careful but
 relatively routine manner, provided that a sufficiently high
 real redundancy is obtained (ranging from 16 to 44 in these
 experiments). Real redundancy implies measurement of
 equivalent or identical re�ections with different paths through
 the crystal, not just repeated measurements; this is expedited
 by high crystal symmetry and by the use of a three-circle (or )
 goniometer.
 Wise words...
 
 phx
 
 
 On 14/05/2013 08:06, George Sheldrick wrote:
 Dear Frank,
 
 We did extensive testing of this approach at the beginning of this millenium 
 - see
 Acta Cryst. D59 (2003) 393 and 688 - but never claimed that it was our idea.
 
 Best wishes,
 George
 
 On 05/14/2013 06:50 AM, Frank von Delft wrote:
 
 Hi, I'm meant to know this but I'm blanking, so I'll crowdsource instead:
 
 Anybody know a (the) reference where it was showed that the best SAD data is 
 obtained by collecting multiple revolutions at different crystal offsets 
 (kappa settings)?  It's axiomatic now (I hope!), but I remember seeing 
 someone actually show this.  I thought Sheldrick early tweens, but PubMed is 
 not being useful.
 
 (Oh dear, this will unleash references from the 60s, won't it.)
 
 phx
 
 
 
 
 
 
 

-- 
Ethan A Merritt
Biomolecular Structure Center,  K-428 Health Sciences Bldg
University of Washington, Seattle 98195-7742


[ccp4bb] deleted font settings for ccp4i--how to have ccp4i use Ubuntu fonts

2013-05-14 Thread hari jayaram
After an Ubuntu 13.04 reboot I noticed that all my ccp4i fonts looked very
jagged and illegible.

The preferences have the font assigned to be

-Adobe-Helvetica-Medium-R-Normal--*-120-*-*-*-*-*-*

Is there a way to have ccp4i use the Ubuntu fonts ?

Thanks for your help

Hari


Re: [ccp4bb] Fwd: Re: [ccp4bb] reference for true multiplicity?

2013-05-14 Thread Edward A. Berry

The idea of RAID (redundant array of inexpensive disks) must seem
pretty silly to the Brits- disks may be inexpensive but they're
not free- why waste money on a redundant system?

Ethan Merritt wrote:

On Tuesday, May 14, 2013 01:58:06 pm Colin Nave wrote:


The use of the term redundancy (real or otherwise!) in crystallography
is potentially misleading as the normal usages means superfluous/ surplus
to requirements.


That may be true in the UK, but on this side of the pond redundancy
normally refers to ensuring a safety margin by having more of whatever
than is strictly needed for functionality, so that even if some of the
whatsits fail you have enough remaining to go on with. The use of
the term in crystallography is perfectly normal to American ears.

Here's a definition from Wikipedia

  redundancy is the duplication of critical components or functions
   of a system with the intention of increasing reliability of the
   system...

just another tidbit of cross-pond difference in language.

Ethan



The closest usage I can find from elsewhere is in information theory where it 
is applied for purposes of error detection when communicating over a noisy 
channel. Seems similar to the crystallographic use.

The more relevant point is what sort of errors would be mitigated by having 
different paths through the crystal. The obvious ones are absorption errors and 
errors in detector calibration. Inverse beam methods can mitigate these by 
ensuring the systematic errors are similar for the reflections being compared. 
However, my interpretation of the Acta D59 paper is that it is accepted that 
systematic errors are present and, by making multiple measurements under 
different conditions, the effect of these systematic errors will be minimised.

Can anyone suggest other sources of error which would be mitigated by having 
different paths through the crystal. I don't think radiation damage (mentioned 
by several people) is one.

Colin

From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Frank von 
Delft
Sent: 14 May 2013 14:23
To: ccp4bb
Subject: [ccp4bb] Fwd: Re: [ccp4bb] reference for true multiplicity?

George points out that the quote I referred to did not make it to the BB -- 
here we go, read below and learn, it is a most succinct summary.
phx

 Original Message 
Subject:

Re: [ccp4bb] reference for true multiplicity?

Date:

Tue, 14 May 2013 09:25:22 +0100

From:

Frank von Delft 
frank.vonde...@sgc.ox.ac.ukmailto:%3cfrank.vonde...@sgc.ox.ac.uk%3e

To:

George Sheldrick 
gshe...@shelx.uni-ac.gwdg.demailto:gshe...@shelx.uni-ac.gwdg.de


Thanks!  It's the Acta D59 p688 I was thinking of - start of discussion:
The results presented here show that it is possible to solve
protein structures using the anomalous scattering from native
S atoms measured on a laboratory instrument in a careful but
relatively routine manner, provided that a sufficiently high
real redundancy is obtained (ranging from 16 to 44 in these
experiments). Real redundancy implies measurement of
equivalent or identical re�ections with different paths through
the crystal, not just repeated measurements; this is expedited
by high crystal symmetry and by the use of a three-circle (or )
goniometer.
Wise words...

phx


On 14/05/2013 08:06, George Sheldrick wrote:
Dear Frank,

We did extensive testing of this approach at the beginning of this millenium - 
see
Acta Cryst. D59 (2003) 393 and 688 - but never claimed that it was our idea.

Best wishes,
George

On 05/14/2013 06:50 AM, Frank von Delft wrote:

Hi, I'm meant to know this but I'm blanking, so I'll crowdsource instead:

Anybody know a (the) reference where it was showed that the best SAD data is 
obtained by collecting multiple revolutions at different crystal offsets (kappa 
settings)?  It's axiomatic now (I hope!), but I remember seeing someone 
actually show this.  I thought Sheldrick early tweens, but PubMed is not being 
useful.

(Oh dear, this will unleash references from the 60s, won't it.)

phx











Re: [ccp4bb] deleted font settings for ccp4i--how to have ccp4i use Ubuntu fonts

2013-05-14 Thread Roger Rowlett
In 12.04LTS I install X-fonts, and font servers e.g.,

sudo apt-get install xfonts-75dpi xfonts-100dpi xfs xfstt

This allows ccp4i to display the fonts I remember. X-fonts are not
installed by default in Ubuntu 12.04 and probably 13.04 as well. There may
be a more elegant way to customize ccp4i but this works for me and is
legible.

Roger Rowlett
On May 14, 2013 6:49 PM, hari jayaram hari...@gmail.com wrote:

 After an Ubuntu 13.04 reboot I noticed that all my ccp4i fonts looked very
 jagged and illegible.

 The preferences have the font assigned to be

 -Adobe-Helvetica-Medium-R-Normal--*-120-*-*-*-*-*-*

 Is there a way to have ccp4i use the Ubuntu fonts ?

 Thanks for your help

 Hari