[ccp4bb] refmac wouldn't process dT

2012-07-18 Thread Norman zhu
hello everyone Does anybody knows why refmac5 will not process any model that contains thymine in its structure? This problem only happens on my PC which supports a 2.1.0 version of ccp4i. The error in the log file says its due to bad value during floating point read. However, this proble

[ccp4bb] postdoctoral positions available for experimental and computational methods for XFEL-based crystallography

2012-07-18 Thread Axel Brunger
Postdoctoral Positions Available for Experimental and Computational Methods Developments for XFEL-based Crystallography Faculty and staff of the SLAC Accelerator National Laboratory and Stanford University are leading an effort to develop methods for structure determination of challenging bio

[ccp4bb] Postdoc in structural biochemistry - University of Oxford, SGC

2012-07-18 Thread Wyatt Yue
We seek a post-doctoral scientist with strong background in protein biochemistry and structural biology, and interest in novel drug discovery to address the unmet medical need in rare diseases. The Metabolism & Organelle Biogenesis group (MOB) at the Structural Genomics Consortium, University

[ccp4bb] peptide fragment

2012-07-18 Thread Leonard Thomas
Hello All, I have been working on a structure for one of the research groups here and have come across a peptide fragment of about 10 residues. The protein forms a tetramer and the peptide is found between two of the monomers. The protein itself does not require a peptide for function

Re: [ccp4bb] 2D and 3D profile in integration

2012-07-18 Thread Harry
Hi Theresa I'd read Jim Pflugrath's 1999 paper in Acta D - "The finer things in X- ray diffraction data collection" Pflugrath, J.W. (1999) Acta Cryst D55, 1718-1725 http://journals.iucr.org/d/issues/1999/10/00/ba0030/ba0030bdy.html To my mind one of the best and most accessib

[ccp4bb] 2D and 3D profile in integration

2012-07-18 Thread Theresa Hsu
Dear crystallographers What does 2D (Mosflm?) and 3D (XDS?) profile fitting means for data integration? What is the guideline for using either one? References to any literature is highly appreciated. Thank you.

Re: [ccp4bb] Stereo Microscope

2012-07-18 Thread Roger Rowlett
We have an Olympus SZX-12 microscope and are running a 1X objective (with polarizer) and a 10 X eyepiece. The scope will zoom from approximately 10X-90X magnification. At 90X a 400 nL drop in a 96-well plate will nearly fill the field. Cheers, ___ Roger S.

Re: [ccp4bb] resolution limit

2012-07-18 Thread Jacob Keller
I was [too] obliquely alluding to this thread... http://www.mail-archive.com/ccp4bb@jiscmail.ac.uk/msg27056.html JPK On Wed, Jul 18, 2012 at 12:32 PM, Edwin Pozharski wrote: > http://www.ysbl.york.ac.uk/ccp4bb/2001/msg00383.html > > > > > Rsym...what's that? > > > > JPK > > > > On Wed, Jul 18

Re: [ccp4bb] resolution limit

2012-07-18 Thread Edwin Pozharski
http://www.ysbl.york.ac.uk/ccp4bb/2001/msg00383.html > Rsym...what's that? > > JPK > > On Wed, Jul 18, 2012 at 9:12 AM, Edwin Pozharski > wrote: > >> As has been shown recently (and discussed on this board), Rsym is not >> the >> best measure of data quality (if any measure at all): >> >> ht

Re: [ccp4bb] resolution limit

2012-07-18 Thread Jacob Keller
Rsym...what's that? JPK On Wed, Jul 18, 2012 at 9:12 AM, Edwin Pozharski wrote: > As has been shown recently (and discussed on this board), Rsym is not the > best measure of data quality (if any measure at all): > > http://www.sciencemag.org/content/336/6084/1030.abstract > > > > > narayan viswa

[ccp4bb] Stereo Microscope

2012-07-18 Thread PRASENJIT BHAUMIK
Hello, I am planning to purchase a stereo microscope for visualizing crystallization drops. I would be very grateful if someone let me know the “objective” and “binocular eyepiece” specifications for SZX-7 or SZ-61 (Olympus) to get good magnification.   Thank you.   Regards,   Prasenjit

Re: [ccp4bb] Regarding refinement in Refmac5

2012-07-18 Thread Garib N Murshudov
Can you check space group in your mtz and pdb? I have seen this happening when they disagree. It is annoying and I would like it to be sorted out. If you want you can send your data and I can try to sort it out. Garib On 18 Jul 2012, at 17:50, Deepthi wrote: > I tried opening the model with o

Re: [ccp4bb] Regarding refinement in Refmac5

2012-07-18 Thread Jacob Keller
How about trying some ARP/WARP? JPK On Wed, Jul 18, 2012 at 11:54 AM, Pavel Afonine wrote: > What happens if you do a round of refinement in phenix.refine after you > have done the mutations? Note: Phenix Autobuild is a tool to build your > model, not refine it (though it does some refinement i

Re: [ccp4bb] Regarding refinement in Refmac5

2012-07-18 Thread Deepthi
Thank You so much . I am trying to process the data again in all space groups possible for primitive hexagonal and try refinement again. And i didn't use Phenix after i got the MR solution. Probably refining the mutated model again would give some more information. Thank You once again. Appreciate

Re: [ccp4bb] Regarding refinement in Refmac5

2012-07-18 Thread Pavel Afonine
What happens if you do a round of refinement in phenix.refine after you have done the mutations? Note: Phenix Autobuild is a tool to build your model, not refine it (though it does some refinement internally but may not be as fine tuned as your data/model may require). Pavel On Wed, Jul 18, 2012

Re: [ccp4bb] strict structure based alignment

2012-07-18 Thread Christian Roth
Dear all, thanks a lot for all your comments and suggestions for the alignment. I tested already the pdb server, which works great and I am currently installing a few other programs mentioned (Chimera, Prosmart.) for comparison. Best Regards Christian Am Freitag 13 Juli 2012 16:30:57 sc

Re: [ccp4bb] Regarding refinement in Refmac5

2012-07-18 Thread Deepthi
I tried opening the model with other spacegroups MTZ file. The map doesn't fit well for other spacegroups. The initial model was refined using Phenix Autobuild software. I tried MR with every spacegroup possible in primitive hexagonal. Only p3221 worked. There is no twinning in the crystal. I will

Re: [ccp4bb] Regarding refinement in Refmac5

2012-07-18 Thread Vellieux Frederic
Hi there, Not much information provided. How was the initial model refined ? Phenix ? It could be a problem with the Refmac refinement protocol (difficult to say with so little information) if you switched from Phenix to Refmac. How certain are you 1 - of the space group; 2 - that the crysta

Re: [ccp4bb] Regarding refinement in Refmac5

2012-07-18 Thread Phil Evans
Refmac takes its spacegroup fro the MTZ file, so if it isn't P32 2 1 then the refinement will be wrong. You may have to change the spacegroup in the file Phil On 18 Jul 2012, at 17:28, Deepthi wrote: > Hi all > > I am working with a small mutant protein which is 56 amino acids long. The > cry

[ccp4bb] PhD position in Bolzano (Italy)

2012-07-18 Thread Benini Stefano (P)
Dear All (possible candidates!), there is a call for PhD fellowships in the framework of the multidisciplinary PhD school in MOUNTAIN ENVIRONMENTS AND AGRICULTURE http://www.unibz.it/en/sciencetechnology/progs/phd/phdmountainenvironment/default.html A 3 year PhD fellowship is available to a s

[ccp4bb] Regarding refinement in Refmac5

2012-07-18 Thread Deepthi
Hi all I am working with a small mutant protein which is 56 amino acids long. The crystal diffracted at 1.4A0 and the space group is p3221. I did molecular replacement using Phenix software with all the data (1.4A0) and got a solution. Phenix did auto building with waters and R-free was 0.3123.

[ccp4bb] Postdoctoral position in Molecular Neuroscience (Paris)

2012-07-18 Thread david Stroebel
Postdoc position in Molecular Neuroscience at Ecole Normale Supérieure (Paris) Team: “Glutamate Receptors” ( http://www.biologie.ens.fr/neuronr/ ) Location: Institut de Biologie de l’Ecole Normale Supérieure (IBENS), Paris, France Start date: September 2012. We seek to hire a highly m

Re: [ccp4bb] recommendations for pH meter

2012-07-18 Thread Roger Rowlett
I like the Fisher AB15 meter. Large LCD display for presbyopic eyes, and it will do multipoint calibrations. Most laboratory grade pH meters will do multipoint calibration, however. We typically do a 3 point pH calibration at 4, 7, 10, but you can do more if you like. I pair this with a refilla

Re: [ccp4bb] resolution limit

2012-07-18 Thread Edwin Pozharski
As has been shown recently (and discussed on this board), Rsym is not the best measure of data quality (if any measure at all): http://www.sciencemag.org/content/336/6084/1030.abstract > narayan viswam wrote: >> Hello CCP4ers, >> In my data, the highest reolution shell 2.8-3.0 A has I/sigmaI

Re: [ccp4bb] resolution limit

2012-07-18 Thread Edward A. Berry
narayan viswam wrote: Hello CCP4ers, In my data, the highest reolution shell 2.8-3.0 A has I/sigmaI 2.5 & Rsym 224.3 % for multiplicity 7.8 and completeness 98.2 %. I solved the structure by MAD & refined it to Rfree 27.3 %. Ths crystal belongs to P622 space group and it is not twinned. The

Re: [ccp4bb] resolution limit

2012-07-18 Thread Ian Tickle
Hi Narayan My only comment would be that P622 is a fairly uncommon space group (currently 43 PDB entries excl homologs), but obviously that doesn't mean it's wrong - just worth double-checking! Just out of interest what's the CC(1/2) statistic for your highest shell? Personally I specify more bi

[ccp4bb] resolution limit

2012-07-18 Thread narayan viswam
Hello CCP4ers, In my data, the highest reolution shell 2.8-3.0 A has I/sigmaI 2.5 & Rsym 224.3 % for multiplicity 7.8 and completeness 98.2 %. I solved the structure by MAD & refined it to Rfree 27.3 %. Ths crystal belongs to P622 space group and it is not twinned. The water content is 68%. I low

Re: [ccp4bb] CCP4 6.3.0 release

2012-07-18 Thread Marcin Wojdyr
Two Windows-specific problems have been reported and fixed yesterday: - cif_mmdic.lib is in %CCP4%\share\ccif, should be in %CCP4%\lib - rapper doesn't work (missing DLL) cif_mmdic.lib can be moved manually, so if you don't use rapper there is no need to update. Installer with fixes is available f

[ccp4bb] protein gets trapped

2012-07-18 Thread SANCHEZ BARRENA, MARIA JOSE
Dear all, I would like to share with you some problems I am experiencing with a protein, in case someone has an idea about what it is going on: I am working with a protein module that gets trapped in Ni-NTA or glutathione beads. If the protein is purified without tag (ion exchange plus gel fi