Re: [ccp4bb] Fwd: [ccp4bb] Wyckoff positions and protein atoms

2010-12-10 Thread Colin Nave
Does one regard the metal atom in a metalloprotein as being part of the protein? If so, a shared metal could occupy a special position in a dimer for example. In Acta Cryst. (2008). D64, 257-263 Metals in proteins: correlation between the metal-ion type, coordination number and the amino-acid

Re: [ccp4bb] Fwd: [ccp4bb] Wyckoff positions and protein atoms

2010-12-10 Thread Edward A. Berry
Colin Nave wrote: .. Also Acta Cryst. (2002). D58, 29-38 The 2.6 Å resolution structure of Rhodobacter capsulatus bacterioferritin with metal-free dinuclear site and heme iron in a crystallographic `special position' D. Cobessi, L.-S. Huang, M. Ban, N. G. Pon, F. Daldal and E. A. Berry (

Re: [ccp4bb] Fwd: [ccp4bb] Wyckoff positions and protein atoms

2010-12-10 Thread Ian Tickle
Good point Colin! 2-Zn insulin is of course a classic example of this, where the two independent Zn2+ ions both sit on the crystallographic 3-fold in R3. It doesn't matter whether you count the metal ion as part of the protein or not: if I understand Gloria's original question correctly, all

Re: [ccp4bb] Fwd: [ccp4bb] Wyckoff positions and protein atoms

2010-12-10 Thread Dale Tronrud
The proper occupancy for an atom on a special position depends on how one defines the meaning of the number in that column. In the past, refinement programs, at least I know mine did, simply expanded all atoms in the coordinate file by the symmetry operators to determine the contents of the

Re: [ccp4bb] Fwd: [ccp4bb] Wyckoff positions and protein atoms

2010-12-10 Thread Ian Tickle
No that surely can't be right. Application of a symmetry operator to a point on a special position which is unchanged by the operator doesn't generate a symmetry copy of the point, because there is no symmetry copy of such a point! For general Wyckoff positions it does, for sure. If you look at

Re: [ccp4bb] Fwd: [ccp4bb] Wyckoff positions and protein atoms

2010-12-10 Thread Ed Pozharski
On Fri, 2010-12-10 at 22:40 +, Ian Tickle wrote: Application of a symmetry operator to a point on a special position which is unchanged by the operator doesn't generate a symmetry copy of the point, because there is no symmetry copy of such a point! Why not? Symmetry-related copy may be

Re: [ccp4bb] Fwd: [ccp4bb] Wyckoff positions and protein atoms

2010-12-10 Thread Boaz Shaanan
: Saturday, December 11, 2010 0:41 Subject: Re: [ccp4bb] Fwd: [ccp4bb] Wyckoff positions and protein atoms To: CCP4BB@JISCMAIL.AC.UK No that surely can't be right.  Application of a symmetry operator to a point on a special position which is unchanged by the operator doesn't generate a symmetry

Re: [ccp4bb] Fwd: [ccp4bb] Wyckoff positions and protein atoms

2010-12-10 Thread George M. Sheldrick
SHELXL also expects that the occupancy of a fully occupied atom on a threefold axis should be set at 1/3, and will generate this automatically if necessary. It will also generate automatically the necessary constraints for the x, y and z parameters (and for the Uij if the atom is anisotropic).

Re: [ccp4bb] Fwd: [ccp4bb] Wyckoff positions and protein atoms

2010-12-10 Thread Pavel Afonine
No disorder is involved. The occupancy of an (fully occupied) atom on an n-fold rotation axis is 1/n If a two-fold, 1/2 If a three-fold, 1/3 When you sum over all the atoms in the unit cell, application of the symmetry operations to atoms lying on the rotation axis generates atoms

Re: [ccp4bb] Fwd: [ccp4bb] Wyckoff positions and protein atoms

2010-12-09 Thread Herman . Schreuder
] On Behalf Of Ralf W. Grosse-Kunstleve Sent: Thursday, December 09, 2010 3:47 AM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Fwd: [ccp4bb] Wyckoff positions and protein atoms Hi Gloria, My hobby is space group symmetry. My interest phenix development. so I can't imagine a protein crystallographer

Re: [ccp4bb] Fwd: [ccp4bb] Wyckoff positions and protein atoms

2010-12-09 Thread Ian Tickle
[mailto:ccp...@jiscmail.ac.uk] On Behalf Of Ralf W. Grosse-Kunstleve Sent: Thursday, December 09, 2010 3:47 AM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Fwd: [ccp4bb] Wyckoff positions and protein atoms Hi Gloria, My hobby is space group symmetry. My interest phenix development. so I can't

Re: [ccp4bb] Fwd: [ccp4bb] Wyckoff positions and protein atoms

2010-12-09 Thread Ian Tickle
cases out there (and so far I have heard of a disulfide bond on a 2-fold connecting two homodimers). I'm slightly puzzled by this example. If the S-S bond is on the special position, then the rest of the molecule can't have 2-fold symmetry, so would have to be rotationally disordered with

Re: [ccp4bb] Fwd: [ccp4bb] Wyckoff positions and protein atoms

2010-12-09 Thread Herman . Schreuder
will occupy true Wyckoff positions. Best, Herman -Original Message- From: CCP4 bulletin board [mailto:ccp...@jiscmail.ac.uk] On Behalf Of Ian Tickle Sent: Thursday, December 09, 2010 3:35 PM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Fwd: [ccp4bb] Wyckoff positions and protein atoms

Re: [ccp4bb] Fwd: [ccp4bb] Wyckoff positions and protein atoms

2010-12-09 Thread Ian Tickle
-Original Message- From: CCP4 bulletin board [mailto:ccp...@jiscmail.ac.uk] On Behalf Of Ian Tickle Sent: Thursday, December 09, 2010 3:35 PM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Fwd: [ccp4bb] Wyckoff positions and protein atoms cases out there (and so far I have heard of a disulfide

[ccp4bb] Fwd: [ccp4bb] Wyckoff positions and protein atoms

2010-12-08 Thread Gloria Borgstahl
I've gotten some interesting responses, that I will summarize for the group later, but I thought I should clarify why I asked. I was worrying about this because I have been working out the steps in how to determine the (3+1)D superspace group for a protein crystal. The last step listed in IT vol

Re: [ccp4bb] Fwd: [ccp4bb] Wyckoff positions and protein atoms

2010-12-08 Thread Ralf W. Grosse-Kunstleve
to handle them in a special way. So Wyckoff positions remain foreign in the macromolecular context. Ralf - Original Message From: Gloria Borgstahl gborgst...@gmail.com To: CCP4BB@JISCMAIL.AC.UK Sent: Wed, December 8, 2010 12:16:54 PM Subject: [ccp4bb] Fwd: [ccp4bb] Wyckoff positions

[ccp4bb] [Fwd: Re: [ccp4bb] Space group and R/Rfree value]

2010-12-01 Thread Maia Cherney
Original Message Subject:Re: [ccp4bb] Space group and R/Rfree value Date: Wed, 01 Dec 2010 09:44:06 -0700 From: Maia Cherney ch...@ualberta.ca To: Xiaopeng Hu huxp...@mail.sysu.edu.cn References: 643947201.129232.1291191478190.javamail.r...@zmbx0.sysu.edu.cn

[ccp4bb] [Fwd: Re: [ccp4bb] Graphics for notebook]

2010-11-17 Thread Francois Berenger
---BeginMessage--- Kay Diederichs wrote: Eric Karg harvard...@yahoo.com Datum: Sun, 14 Nov 2010 21:37:10 + Dear all, Thanks for your suggestions. From what I learned new GPUs from NVIDIA are using the Optimus technology which does not support Linux, meaning that only the dedicated

[ccp4bb] Fwd: [ccp4bb] tlsanl *NOW ALSO REFMAC* and phenix TLS results

2010-10-21 Thread Bryan Lepore
On Thu, Oct 21, 2010 at 11:42 AM, Ian Tickle ianj...@gmail.com wrote: There are a number of things that don't look right here, both with the Refmac and the Phenix runs: [...] interesting, thanks for these comments.  S should not have been symmetrized to actually display the principal axes in

[ccp4bb] Fwd: [ccp4bb] Fill map/mask with dummy atoms?

2010-10-13 Thread Dirk Kostrewa
... maybe, to clarifiy my question a little bit: I want to fill an essentially flat cryo-EM-map with dummy atoms. So, a peak search doesn't work. I would need a program that fills this map with dummy atoms for a few things that I want to try with this atomic representation. Best regards,

Re: [ccp4bb] Fwd: [ccp4bb] Fill map/mask with dummy atoms?

2010-10-13 Thread Eleanor Dodson
Doesnt arp/warp start with doing something like this? If you gave a 0/1 mask I wonder what the first build would look like.. You would have to invent a reflection file for the map ... E On 10/13/2010 12:49 PM, Dirk Kostrewa wrote: ... maybe, to clarifiy my question a little bit: I want to

[ccp4bb] Fwd: [ccp4bb] Summary: measure detergent concentration

2010-10-04 Thread weikai
Hi Folks, The paper Phil recommended looks very nice. Below is a summary when last time I asked people about this. Regards, Weikai Original Message Subject: [ccp4bb] Summary: measure detergent concentration Date: Wed, 28 Oct 2009 16:49:32 -0400 From:

[ccp4bb] [Fwd: [ccp4bb] Permanent X-ray Lab Manager Post London UK]

2010-08-10 Thread Nicholas Keep
There is just over a week left to apply for this X-Ray Lab Manager job in central London. Best wishes Nick -- Prof Nicholas H. Keep Executive Dean of School of Science Professor of Biomolecular Science Crystallography, Institute for Structural and Molecular Biology, Department of Biological

[ccp4bb] Fwd: molecule name from pdb id and chain identifier

2010-08-05 Thread Sudharsan Sridharan
Apologies if this has been posted already but I couldn't see it yet! Hi, Sorry for the off topic question! I'm looking at Dali search results and find the molecule names are not always the same as the ones for the chain identifier from the pdb entry (maybe the molecule names are always of

[ccp4bb] Fwd: [ccp4bb] XSCALE

2010-08-05 Thread Jovine Luca
WRT the redundancy, I am afraid you have to recompute an approximate value yourself using the number of observations and number of unique reflections (this is what I do all the time). I suppose one could always write a jiffy program to compute the correct values using both files

[ccp4bb] Fwd: [ccp4bb] XSCALE (II)

2010-08-05 Thread Jovine Luca
Apologies for the repetition, but only the first link: http://cc.oulu.fi/~pkursula/xdsi.html is for the xdspub program that produces the output I attached. The other one has the same name, but does something else! Luca

Re: [ccp4bb] Fwd: [ccp4bb] XSCALE

2010-08-05 Thread Daniel Picot
Another very nice script to run and collect statistics from XDS is xdsme from Pierre Legrand http://code.google.com/p/xdsme/ Daniel Le 05/08/2010 16:55, Jovine Luca a écrit : WRT the redundancy, I am afraid you have to recompute an approximate value yourself using the number of

[ccp4bb] Fwd: postdocs

2010-07-09 Thread Schertler Gebhard
Prof. Gebhard Schertler Head of Biology and Chemistry Biomolecular Research Laboratory Paul Scherrer Institute Anfang der weitergeleiteten E-Mail: Von: Daniel Oprian opr...@brandeis.edu Datum: 8. Juli 2010 17:16:43 MESZ An: gebhard schertler gebhard.schert...@psi.ch Betreff: postdocs

[ccp4bb] Fwd: [ccp4bb] error in running Phaser NMA mode

2010-06-25 Thread Randy Read
Forgot to also post this response to the BB. Randy Begin forwarded message: From: Randy Read rj...@cam.ac.uk Date: 25 June 2010 12:59:12 GMT+01:00 To: Yong Y Wang wang_yon...@lilly.com Subject: Re: [ccp4bb] error in running Phaser NMA mode Dear Yong, Sorry about that! I suspect the

[ccp4bb] Fwd: Re: [ccp4bb] creating new ligand cif file

2010-06-21 Thread Vellieux Frederic
Received from Peter Zwart: Original Message Subject:Re: [ccp4bb] creating new ligand cif file Date: Mon, 21 Jun 2010 07:08:18 -0700 From: Peter Zwart phzw...@lbl.gov To: Vellieux Frederic frederic.velli...@ibs.fr References: 4c1f4f26.2070...@ibs.fr it is

[ccp4bb] Fwd: Referee report for Nature Reviews Molecular Cell Biology almost due

2010-06-10 Thread Charles W. Carter, Jr
This very rapid reply to my withdrawal as a reviewer for NPG journals contains a response issued last night purporting to clarify issues obfuscated by the UC Digital Library in their letter. They claim that the data cited by the UCDL are misleading. I can neither verify or refute this claim.

Re: [ccp4bb] Fwd: creating a metal plane model to fit a protein.

2010-06-07 Thread Eleanor Dodson
Well - try the coordinate utility recommended by Martyn Winn to convert cif to pdb coord_format xyzin ./1ivo.cif xyzout 1ivo.pdb eof END eof Then pdbset xyzin 1ivo.pdb xyzout 1ivo-sym.pdb symgen -x,y,z (or whatever sym op you want) end This will generate symmetry copy of your coordinates as

Re: [ccp4bb] Fwd: calculate the real space R factor using OVERLAPMAP

2010-05-27 Thread Ian Tickle
On Tue, May 25, 2010 at 6:58 AM, Pavel Afonine pafon...@lbl.gov wrote: Yes, because all the information you need is encapsulated in 1 number per region of interest! I agree it's a good reason. Actually what I described doesn't quite achieve this, because you need to keep a record of both the

Re: [ccp4bb] Fwd: calculate the real space R factor using OVERLAPMAP

2010-05-25 Thread Ian Tickle
On Tue, May 25, 2010 at 6:22 AM, Frank von Delft frank.vonde...@sgc.ox.ac.uk wrote: Hi Ian, I read with great interest.  But got stumped here: - how you compute sigma(rho)? See my reply to George Sheldrick's post. I think your reply did not make it out to the BB, certainly neither to my

Re: [ccp4bb] Fwd: calculate the real space R factor using OVERLAPMAP

2010-05-24 Thread Ian Tickle
Hi Pavel Phew! Lots of questions - this could take a while: - where this formula come from and what are the grounds for this? It's just the RMSD of the density divided by its standard uncertainty (sigma), which we're assuming is the same for all grid points: this isn't quite true, sigma is

Re: [ccp4bb] Fwd: calculate the real space R factor using OVERLAPMAP

2010-05-24 Thread Pavel Afonine
Hi Ian, thanks for very detailed reply! - do you think it is better than looking at three values {map CC, 2mFo-DFc, mFo-DFc} and why? Yes, because all the information you need is encapsulated in 1 number per region of interest! I agree it's a good reason. But I don't understand

Re: [ccp4bb] Fwd: calculate the real space R factor using OVERLAPMAP

2010-05-23 Thread Ian Tickle
On Sun, May 23, 2010 at 5:24 AM, Pavel Afonine pafon...@lbl.gov wrote: Hi, On 5/22/10 8:23 PM, Zhang, Hailiang wrote: Thanks a lot! Actually my map has very weak density at only certain region, and I want to numerically say that this region is weakly correlated to the atomic map at this

[ccp4bb] [Fwd: Is it possible for the Tris buffer to strip the Zn ions from the Zinc Finger motif of a protein?]

2010-05-23 Thread Maia Cherney
Original Message Subject: Is it possible for the Tris buffer to strip the Zn ions from the Zinc Finger motif of a protein? Date: Sun, 23 May 2010 08:45:55 -0600 From: Maia Cherney ch...@ualberta.ca To: ruheng rh_ibp2...@hotmail.com The complex can dissociate

Re: [ccp4bb] [Fwd: Is it possible for the Tris buffer to strip the Zn ions from the Zinc Finger motif of a protein?]

2010-05-23 Thread atul kumar
sometimes change in ph also dissocaites the complex,so you need to screen best buffer ph for your protein complex. atul kumar On Sun, May 23, 2010 at 8:18 PM, Maia Cherney ch...@ualberta.ca wrote: Original Message Subject:Is it possible for the Tris buffer to strip

Re: [ccp4bb] Fwd: calculate the real space R factor using OVERLAPMAP

2010-05-22 Thread Mark Brooks
Dear Nasos Hailiang, Gerard Kleywegt's MAPMAN calculates the RSR, discussed here: http://xray.bmc.uu.se/usf/mapman_man.html#S41 Mark On 21 May 2010 23:54, Athanasios Dousis ndou...@rice.edu wrote: Hello all, I'm forwarding a question from my labmate

Re: [ccp4bb] Fwd: calculate the real space R factor using OVERLAPMAP

2010-05-22 Thread Pavel Afonine
Hi, On 5/22/10 8:23 PM, Zhang, Hailiang wrote: Thanks a lot! Actually my map has very weak density at only certain region, and I want to numerically say that this region is weakly correlated to the atomic map at this region. But according to the CC formula, if investigating by residue, CC only

[ccp4bb] Fwd: calculate the real space R factor using OVERLAPMAP

2010-05-21 Thread Athanasios Dousis
Hello all, I'm forwarding a question from my labmate Hailiang Zhang regarding OVERLAPMAP and real-space R factors. Thanks in advance for your suggestions. Nasos Dousis Rice University P.S. Can someone please add haili...@bcm.tmc.edu to the CCP4BB listserv? Original Message

Re: [ccp4bb] Fwd: calculate the real space R factor using OVERLAPMAP

2010-05-21 Thread Pavel Afonine
Hello, I was just wondering whether there is some other tools in eg CCP4, Phenix or CNS to calculate real-space R in the general way in absolute values. related to your question: in PHENIX you can get a table of map CC (computed between model and 2mFo-DFc maps), and the value of mFo-DFc

[ccp4bb] Fwd: regarding purification of DNA binding protein

2010-05-12 Thread Arpit Mishra
-- Forwarded message -- From: Arpit Mishra ar...@igib.in Date: Wed, May 12, 2010 at 6:20 PM Subject: regarding purification of DNA binding protein To: ccp...@jiscmail.ac hi all i am trying to purify DNA binding protein, but i couldnt get rid of the DNA after performing hi-trap

Re: [ccp4bb] Fwd: regarding purification of DNA binding protein

2010-05-12 Thread Tim Gruene
Hello Arpit, don't you use DNAse during lysation of the cells? Or do you mean that you want to get rid of unspecific DNA and want to add some specific DNA after purification? In that case I'd understand you don't want to use DNAse. Tim On Wed, May 12, 2010 at 06:23:56PM +0530, Arpit Mishra

Re: [ccp4bb] Fwd: regarding purification of DNA binding protein

2010-05-12 Thread Ibrahim Moustafa
Hi Arpit, You can use PEI (polyethyleneimine). Adding PEI at low conc. (e.g. 0.25%) after cell lysis should precipitate most of the DNA. Note, it is best to do the addition step-wise at 4 deg with gentle steering over a period of time 10-15 min or so. Ibrahim On 5/12/10 10:20 AM, Tim

[ccp4bb] Fwd: [ccp4bb] control of nucleation

2010-05-06 Thread Charles W. Carter, Jr
I mistakenly sent this off to Enrico, rather than to the CCP4BB. Apologies to Enrico. Begin forwarded message: From: Charles W. Carter, Jr car...@med.unc.edu Date: May 6, 2010 6:50:23 AM EDT To: est...@cea.fr Subject: Re: [ccp4bb] control of nucleation In fact, there is quite good

[ccp4bb] Fwd: Biophysical specialist scientist position. Laboratory of Molecular Biology, Cambridge, UK

2010-03-29 Thread Roger Williams
The Laboratory of Molecular Biology (LMB) in Cambridge, UK wishes to recruit an Investigator Scientist to support a range of collaborative projects involving biophysical methods for studying macromolecules and their interactions. The individual will also conduct workshops and informal

[ccp4bb] Fwd: [ccp4bb] Blue color upon X-ray exposure?

2010-03-15 Thread Richard Gillilan
I have personally noticed that the blue color only appears when the pH of the hyperquenched solution is higher than 7 or so. I assume this is because solvated electrons react with protons to form their conjugate base: the hydrogen atom. The latter species is highly reactive as well, but

Re: [ccp4bb] Fwd: [ccp4bb] Blue color upon X-ray exposure?

2010-03-15 Thread Oganesyan, Vaheh
@JISCMAIL.AC.UK Subject: [ccp4bb] Fwd: [ccp4bb] Blue color upon X-ray exposure? I have personally noticed that the blue color only appears when the pH of the hyperquenched solution is higher than 7 or so. I assume this is because solvated electrons react with protons to form their conjugate base

[ccp4bb] Fwd: phases using XDS and SHELX after I3C magic triangle soak

2010-02-26 Thread Jeanine Amacher
Dear All, I am currently attempting to phase a protein domain target after soaking the crystal with Tobias Beck's I3C magic crystal compound, using XDS and SHELX. After XDS processing, I was able to detect 27% anomalous signal. I used ccp4 to generate an .mtz file. After attempting to convert the

[ccp4bb] Fwd: Kit Do Brasileiro

2010-02-20 Thread Emmanuel Prata
-- Mensagem encaminhada -- De: Educação Física edfisicaufp...@gmail.com Data: 20 de fevereiro de 2010 19:11 Assunto: Kit Do Brasileiro Para: Adriene Melo dry-...@hotmail.com, Alysson Simões alyssonsimo...@hotmail.com, Arthur Araújo arthur_sohs...@hotmail.com, ass...@hotmail.com,

[ccp4bb] Fwd: [ccp4bb] anomalous difference fourier maps

2010-02-19 Thread Charles W. Carter, Jr
Begin forwarded message: From: Charles W. Carter, Jr car...@med.unc.edu Date: February 19, 2010 10:28:55 AM EST To: George M. Sheldrick gshe...@shelx.uni-ac.gwdg.de Subject: Re: [ccp4bb] anomalous difference fourier maps I'm also inclined to join this discussion. I agree with both Gérard

[ccp4bb] Fwd: summer internship in structural biology

2009-12-28 Thread Artem Evdokimov
Hello, May the pouch of your Holiday Wombat overflow with presents! I would like to draw your attention to a summer internship in our lab at Monsanto. If you are an interested student, or know someone who may be interested - please apply using http://www.monsanto.com/careers/opportunities/ and

[ccp4bb] Fwd: Postdoc Position at UCSD

2009-12-16 Thread Dong Wang
Postdoc Position at UCSD: A full-time postdoctoral position is available at UC San Diego. We are looking for a highly motivated postdoctoral research fellow to join our laboratory. We are interested in structure-function studies of Protein-DNA and Protein–RNA complexes using a combination

[ccp4bb] [Fwd: Re: [ccp4bb] off-topic: crystal optimization without buffer]

2009-11-19 Thread Vellieux Frederic
Forgot to hit the Reply all button (sorry :-( ) ---BeginMessage--- Katja Schleider wrote: Hi everybody, sorry for my off-topic question. I got small initial crystals in 200mM NaSulfat and 20% PEG 3350. There is no buffer in this condition. How can I optimize these crystals? Just vary the PEG

[ccp4bb] [Fwd: Re: [ccp4bb] video that explains, very simply, what Structural Molecular Biology is about]

2009-11-13 Thread Narayanan Ramasubbu
Just thought this will be of interest to all. Subbu ---BeginMessage--- Narayanan Ramasubbu wrote: Vellieux Frederic wrote: Narayanan Ramasubbu wrote: Hi: Could someone point out the name and where to get these crystallization plates used in the video? By the way, this is a wonderful video.

[ccp4bb] Fwd: Unit of electrostatic potential in PyMol

2009-11-02 Thread Parthasarathy Sampathkumar
Oops.., I meant to ask a different quesition. Let me try again: I used PyMol to generate a qualitative Vacum Electrostatic surface (without APBS calculations). The potential is displayed in the range -56.3 to +56.3. Is it possible to change this scale in PyMol, if so how? Thank you, -Partha

[ccp4bb] Fwd: [ccp4bb] measure detergent concentration

2009-10-24 Thread David Veesler
To measure detergent concentrations in protein samples, the way that I recommend is ATR-FTIR, it is very accurate, fast (10min ) and requires as low as 10uL of protein sample. Here is the reference: · PVeesler, D. et al. Production and biophysical characterization of the CorA

[ccp4bb] [Fwd: Re: {Disarmed} [cnsbb] CNS installation on ubuntu]

2009-10-18 Thread Vellieux Frederic
Hi there, Would there be a kind soul that could pass this message on to cnsbb? I am registered with e-mail address velli...@ibs.fr but the e-mail address has changed to frederic.velli...@ibs.fr 12 months ago perhaps. I am not very good at all these e-mail diffusion lists and cannot see how to

[ccp4bb] [Fwd: Re: [ccp4bb] latest version of coot (having a small problem with it though)]

2009-10-16 Thread Vellieux Frederic
I pass the following comment received privately, could be of use to either the Coot developpers (Paul Kevin) or to simple Coot users (like me). Fred. ---BeginMessage--- Fred, the same thing happened to me the other day. All of a sudden, Coot simply would not do rsr complaining of lacking

[ccp4bb] [Fwd: NCS in REFMAC (was Re: [ccp4bb])]

2009-10-10 Thread Vellieux Frederic
---BeginMessage--- NCS. I don't think REFMAC can handle yet NCS (help me there Garib). CNS FYI there's documentation for NCS options in REFMAC, although I haven't actually used them yet (haven't been lucky enough to have NCS in my structures). Pete ---End Message--- attachment:

[ccp4bb] Fwd: [ccp4bb] electron density slabs

2009-09-08 Thread Poul Nissen
This could be due to biscuit contamination of your protein - did you eat cake before setting up your crystallisation drops?Alternatively it could be a Fourier ripple - a very strong 5.4 Å resolution 00l reflection which is not correctPoulBegin forwarded message:From: hayato Jumonji

[ccp4bb] Fwd: IPTG

2009-07-20 Thread Mark J. van Raaij
Subject: IPTG In response to your email thread discussion please also add Carbosynth (www.carbosynth.com) offering IPTG 10g $85.They are bulk producers (100kg batches)

[ccp4bb] [Fwd: [ccp4bb] CCP4 / Ubuntu 9.04 64-bit]--Coot

2009-07-06 Thread Thomas J Magliery PhD
Thanks to all who helped with this, especially Paul Emsley, Ed Pozharski, Robert Orru, Partha Chakrabarti, and Michael Strickler. Here is a brief summary of the results: 1. It's easy to compile Coot for 64-bit Ubuntu 9.04 using the autobuild script *IF* you have all the the prerequisites.

[ccp4bb] Fwd: [ccp4bb] structure - function

2009-06-23 Thread Richard Gillilan
Begin forwarded message: From: Richard Gillilan r...@cornell.edu Date: June 23, 2009 9:43:20 AM EDT To: Nadir T. Mrabet nadir.mra...@medecine.uhp-nancy.fr Subject: Re: [ccp4bb] structure - function A very interesting question. Stephan Jay Gould was well known for his argument that evolution is

[ccp4bb] [Fwd: totheboard]

2009-05-19 Thread Sascha M. Marek
Dear crystallographers! My basic question is, how can electron density maps be moved along with the respective PDB coordinates? I would like to superimpose two structures from different space groups (P21 and P212121) along with some omit ligand density in the active center to later highlight the

Re: [ccp4bb] [Fwd: totheboard]

2009-05-19 Thread Paul Emsley
Sascha M. Marek wrote: Dear crystallographers! My basic question is, how can electron density maps be moved along with the respective PDB coordinates? If you have Coot, you can try Extensions - Maps - Transform map by LSQ model fit.

[ccp4bb] Fwd: Aussie synchrotron sports sponsorship - very funny

2009-05-06 Thread Ho-Leung Ng
I hope this helped our Australian friends get more funding! Ho The TV show 'Thank God You're Here' goes to the synchrotron! http://www.youtube.com/watch?v=N_zbySqumaAfeature=related

Re: [ccp4bb] Fwd: [ccp4bb] Crystal vacuum cleaner

2009-03-27 Thread Jacob Keller
? Jacob - Original Message - From: Patrick Loll To: CCP4BB@JISCMAIL.AC.UK Sent: Friday, March 27, 2009 8:35 AM Subject: [ccp4bb] Fwd: [ccp4bb] Crystal vacuum cleaner Pretty cool, but the examples shown are all gigantic. Having just spent a frustrating several hours chasing

[ccp4bb] Fwd: more about low order reflections

2009-02-21 Thread Richard Gillilan
Since Sacha is having trouble posting directly the list I will forward his latest message since It addresses my second set of questions: Begin forwarded message: From: Alexandre OURJOUMTSEV sa...@igbmc.fr Thank you, Richard, for your questions ! Unfortunately, I failed to pass my mail to

[ccp4bb] Fwd: [ccp4bb] dry shipper FedEx

2009-02-02 Thread Aleksander Roszak
Hi Uli, When we send our dry shipper from UK to ESRF, Grenoble, via FedEx we place a following note on the box: DRY SHIPPER, Non-hazardous, non-toxic, non-flammable, non- restricted. Conforms with the IATA regulations Special Provision A800 We write the same in the Contents place of the

Re: [ccp4bb] Fwd: Twinning

2009-01-07 Thread Isupov, Michail
wishes Misha Isupov University of Exeter From: CCP4 bulletin board [ccp...@jiscmail.ac.uk] On Behalf Of Stephen Hare [s.h...@mail.cryst.bbk.ac.uk] Sent: 06 January 2009 16:35 To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] Fwd: Twinning Dear All, We

Re: [ccp4bb] Fwd: Twinning

2009-01-07 Thread Andreas Förster
Hey Stephen, how about simply putting three models, separated by 16A, into your original unit cell and refining them together. You'd have to guess their fractional occupancies from the heights of the Patterson peaks (and make them add up to one, obviously). This approach (in contrast to

[ccp4bb] Fwd: Twinning

2009-01-06 Thread Stephen Hare
Dear All, We are currently working on a structure of apparent P21 symmetry which has been solved by molecular replacement. The data are to 2.7Å but the Rfree will not drop below 30%. The density is clear for the model we have, however there is extra density that suggests a shift of the

Re: [ccp4bb] Fwd: Twinning

2009-01-06 Thread Ethan Merritt
On Tuesday 06 January 2009 08:35:19 Stephen Hare wrote: Dear All, We are currently working on a structure of apparent P21 symmetry which has been solved by molecular replacement. The data are to 2.7Å but the Rfree will not drop below 30%. The density is clear for the model we have,

Re: [ccp4bb] Fwd: Twinning

2009-01-06 Thread Lijun Liu
This is an interesting case but your description lacked the diffraction part. Assuming no Heavy Atom sites in the native structure. Based on your description, another possibility may be Lattice Translocation. - Ref: J. Wang, S. Kamtekar, A. J. Berman and T. A. Steitz.

[ccp4bb] Fwd: [ccp4bb] site mutation evaluation

2008-12-03 Thread David Briggs
Hi there Assuming you have a model of the complex you are interested in tinkering with, try submitting it to the Rosetta Alanine Scanning servery thing. http://robetta.bakerlab.org/alascansubmit.jsp By default, it mutates each residue in the interface to ala, does some local minimisation (side

[ccp4bb] Fwd: REMINDER: Workshop BioOrbit associated to the 4th SOLEIL Users' Meeting - On-line registration

2008-12-03 Thread Valerie Biou
Satellite Workshop “BioOrbit: coupling methods for exploring structures of increasing complexity from molecules to tissues” on Monday 19th (afternoon) Tuesday 20th January, 2009 Auditorium Bloch at CEA L'Orme des Merisiers (next to SOLEIL), Saint Aubin (France)

Re: [ccp4bb] Fwd: [ccp4bb] site mutation evaluation

2008-12-03 Thread Juergen Bosch
And this is what I call just in time publication: Davis et al. RosettaLigand Docking with Full Ligand and Receptor Flexibility. J Mol Biol (2008) pp. available online today. Jürgen On 3 Dec 2008, at 01:47, David Briggs wrote: Hi there Assuming you have a model of the complex you are

Re: [ccp4bb] Fwd: [ccp4bb] X-Ray versus NMR Structure

2008-11-16 Thread mesters
Charlie, This is not a good comparison because combining NMR and X-ray data is like having higher resolution again (i.e. more constraints). Further, the informations are much more of a redundant nature than profoundly complementary as they stem from the same molecule. More resolution would be

[ccp4bb] Fwd: [ccp4bb] Radius of Gyration

2008-10-29 Thread Nathan Cowieson
I know it's not CCP4 but I use moleman2 for this, http://xray.bmc.uu.se/usf/xutil.html . You read your pdb into moleman and choose the STatistics option, it outputs Rg among lots of other things. It can all be scripted too if you wanted to say charge through the whole PDB and get Rg for

[ccp4bb] Fwd: [ccp4bb] Spooky, moving crystals

2008-07-21 Thread Richard Gillilan
I recently had exactly this problem only I caught the crystal frozen in the act of being catapulted out of the loop. I was using a thicker- than usual oil for cryoprotectant and kept seeing empty loops with what looked like long clear hairs attached. Finally, one loop had a graceful arc of

[ccp4bb] Fwd: DNA/RNA base stacking restraint add-on to CNS avaliable.

2008-07-14 Thread William Scott
Date: Mon, 14 Jul 2008 15:22:52 -0700 (PDT) From: Martin.Laurberg [EMAIL PROTECTED] To: [EMAIL PROTECTED] Cc: CCP4BB@JISCMAIL.AC.UK Subject: DNA/RNA base stacking restraint add-on to CNS avaliable. Dear all, A DNA/RNA base stacking restraint add-on to CNS version 1.21 is avaliable for

[ccp4bb] [Fwd: Re: [ccp4bb] CCP4 Coot on Ubuntu]

2008-06-10 Thread Martyn Winn
I now have Hardy Heron on my EM64T machine, and ccp4 works fine. For bltwish, I'm still using the version I compiled from source ages ago, as described on my page. Did you try that? Martyn Forwarded Message From: Tim Gruene [EMAIL PROTECTED] Reply-To: Tim Gruene [EMAIL

Re: [ccp4bb] Fwd: [ccp4bb] crystallisation and mosaicity

2008-06-06 Thread R.M. Garavito
Tommi, The question has been asked and answered not by protein crystallography, but by cyroelectron microscopy and EM freeze etch research. Even as far back as the early 1960's, people noticed that liq. N2 was really slow at cooling. Read the cyroEM work on the bacteriorhodopsin

[ccp4bb] Fwd: [ccp4bb] HEK293S

2008-06-06 Thread A. Radu Aricescu
Dear Vaheh, I'm not aware of a commercial or cell bank source, but you can get these cells from HG Khorana's lab at MIT. Best wishes, radu -- A. Radu Aricescu, PhD University of Oxford Wellcome Trust Centre for Human Genetics Division of Structural

[ccp4bb] Fwd: [ccp4bb] crystallisation and mosaicity

2008-06-05 Thread Patrick Loll
Hi Charlie, yes you are right, but I assumed if people see a cloud of condensed fog over their LN2 bath they should remove that by a) filling up the bowl completely e.g. some LN2 drips out of the bowl b) blow the fog away before you dip True; this has been demonstrated quite rigorously:

Re: [ccp4bb] Fwd: [ccp4bb] crystallisation and mosaicity

2008-06-05 Thread Petr Leiman
yes you are right, but I assumed if people see a cloud of condensed fog over their LN2 bath they should remove that by a) filling up the bowl completely e.g. some LN2 drips out of the bowl b) blow the fog away before you dip I think the original poster meant the relatively low heat conduction

Re: [ccp4bb] Fwd: [ccp4bb] crystallisation and mosaicity

2008-06-05 Thread Edward Berry
I think the important thing here is that liquid nitrogen in the lab tends to be exactly at its boiling point, since the temperature is maintained by continuously boiling off some of the N2. This means the only mechanism for heat absorption is through vaporization, depending on the latent heat of

Re: [ccp4bb] Fwd: [ccp4bb] crystallisation and mosaicity

2008-06-05 Thread Tommi Kajander
according to literature,see below and references http://www.px.nsls.bnl.gov/courses/papers/ZD_EG_papers.html, it is not clear that liq. propane plunged item would cool faster. (whilst i havent tested this)... Would anyone have actual experimental data with protein crystals on the

[ccp4bb] Fwd: Right terminal residues for constructs.

2008-05-20 Thread Jayashankar
-- Forwarded message -- From: Jayashankar [EMAIL PROTECTED] Date: Tue, May 20, 2008 at 7:34 PM Subject: Right terminal residues for constructs. To: CCP4BB@jiscmail.ac.uk Dear friends and scientists, (A pre-Structural biological question.) I Have a multidomain protein , I know

Re: [ccp4bb] Fwd: [ccp4bb] crystallisation robot

2008-04-15 Thread Chavas Leo
Dear Joe -- Does anyone have information about how long it takes to set up a 96- well tray for the crystallization robots available? Besides cost per tray and maintenance cost, another important feature we consider is the time for setting up a 96-well tray. It is an important factor

Re: [ccp4bb] Fwd: [ccp4bb] crystallisation robot

2008-04-15 Thread Frank von Delft
: [ccp4bb] Fwd: [ccp4bb] crystallisation robot Hi, Does anyone have information about how long it takes to set up a 96-well tray for the crystallization robots available? Besides cost per tray and maintenance cost, another important feature we consider is the time for setting up a 96-well tray

Re: [ccp4bb] Fwd: [ccp4bb] crystallisation robot

2008-04-15 Thread Yusuke Yamada
Thanks Leo for your introduction. However, the link is broken. Please look at the following page. http://pfweis.kek.jp/protein/Robot/PXS/index-e.html Best regards, Yusuke --- Yusuke Yamada, Ph.D. Photon Factory High Energy Accelerator Research

Re: [ccp4bb] Fwd: [ccp4bb] crystallisation robot

2008-04-15 Thread Tom Walter
** ** Roosevelt Drive [EMAIL PROTECTED] ** ** Headington, Oxford OX3 7BNhttp://www.oppf.ox.ac.uk ** Original message Date: Mon, 14 Apr 2008 17:10:26 -0400 From: JOE CRYSTAL [EMAIL PROTECTED] Subject: Re: [ccp4bb] Fwd: [ccp4bb] crystallisation

Re: [ccp4bb] Fwd: [ccp4bb] crystallisation robot

2008-04-15 Thread Jochen Muller-Dieckmann
To: mailto:CCP4BB@JISCMAIL.AC.UKCCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] Fwd: [ccp4bb] crystallisation robot One thing that people often overlook is that quite a lot of protein can be lost by denaturation on the surface of the drop. This is more significant for smaller drops. Two suggestions: (1) increase

Re: [ccp4bb] Fwd: [ccp4bb] crystallisation robot

2008-04-14 Thread JOE CRYSTAL
Subject: [ccp4bb] Fwd: [ccp4bb] crystallisation robot One thing that people often overlook is that quite a lot of protein can be lost by denaturation on the surface of the drop. This is more significant for smaller drops. Two suggestions: (1) increase the proportion of protein

Re: [ccp4bb] Fwd: [ccp4bb] crystallisation robot

2008-04-14 Thread William Scott
PROTECTED] On Behalf Of Patrick Shaw Stewart Sent: Friday, January 18, 2008 2:20 AM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] Fwd: [ccp4bb] crystallisation robot One thing that people often overlook is that quite a lot of protein can be lost by denaturation on the surface of the drop. This is more

Re: [ccp4bb] Fwd: [ccp4bb] crystallisation robot

2008-04-14 Thread Artem Evdokimov
board [mailto:[EMAIL PROTECTED] On Behalf Of JOE CRYSTAL Sent: Monday, April 14, 2008 5:10 PM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Fwd: [ccp4bb] crystallisation robot Hi, Does anyone have information about how long it takes to set up a 96-well tray for the crystallization robots

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