ccp4bb@jiscmail.ac.uk

2013-06-17 Thread Soheila Vaezeslami
Dear All, If you are interested in learning more about microseeding techniques, please join TTP Labtech’s June 18th webinar with Dr Alexey Rak, Sanofi R&D, discussing high throughput seeding for the crystallization of small molecules-protein complexes and antibody-antigen complexes. ** Register

Re: [ccp4bb] ctruncate bug?

2013-06-17 Thread Ed Pozharski
Jeff, thanks - I can see the same equation and cutoff applied in ctruncate source.Here is the relevant part of the code // Bayesian statistics tells us to modify I/sigma by subtracting off sigma/S // where S is the mean intensity in the resolution shell h = I/sigm

Re: [ccp4bb] ctruncate bug?

2013-06-17 Thread Jeff Headd
Hi Ed, I'm not directly familiar with the ctruncate implementation of French and Wilson, but from the implementation that I put into Phenix (based on the original F&W paper) I can tell you that any reflection where (I/sigI) - (sigI/mean_intensity) is less than a defined cutoff (in our case -4.0),

[ccp4bb] ctruncate bug?

2013-06-17 Thread Ed Pozharski
I noticed something strange when processing a dataset with imosflm. The final output ctruncate_etc.mtz, contains IMEAN and F columns, which should be the conversion according to French&Wilson. Problem is that IMEAN has no missing values (100% complete) while F has about 1500 missing (~97% complet

Re: [ccp4bb] str solving problem

2013-06-17 Thread Pramod Kumar
*Dear Abhinav Kumar * *thanks for kind suggestions * * I have tried as follow. 1. You should try to identify the correct space group first. *integration in p21 given the following statics in pointless * * Alternative reindexing Lklhd CC R(E^2) Number Cell_deviation* * [h,

Re: [ccp4bb] OT: (a bit) shelx(pro)

2013-06-17 Thread George Sheldrick
Dear Peter, i am planning to produce a new pdb2ins containing several improvements, but until this is ready please continue to use the old shelxpro. Best wishes, George On 17.06.2013 16:57, Peter Moody wrote: At the risk of (more) people pointing at me and laughing... I used to use SHELXPRO

Re: [ccp4bb] str solving problem

2013-06-17 Thread Abhinav Kumar
Hi Pramod, 1. You should try to identify the correct space group first. Did you integrate in p1 and run pointless? 2. A template with 31% identity is not a great model. The number of molecules in ASU will affect your chances of success. Hopefully it's not large. wrfac of 0.6 and Rfree of 0.5 s

[ccp4bb] str solving problem

2013-06-17 Thread Pramod Kumar
Dear group I have a crystal data diffracted around 2.9 A*, during the data reduction HKL2000 not convincingly showed the space group (indexed in lower symmetry p1), while the mosflm given C-centered Orthorhombic, and again with little play around HKL2000 given CO, now the model for molecular repl

Re: [ccp4bb] OT: (a bit) shelx(pro)

2013-06-17 Thread Miller, Mitchell D.
We ran into the same issue. After checking the shelx site to see if shelxpro was depreciated, I found the following in the FAQ http://shelx.uni-ac.gwdg.de/SHELX/faq.php Q27: How do I set up the first .ins file for SHELXL? A: You will have to use the 'I' option in SHELXPRO (part of SHELX-97) u

[ccp4bb] OT: (a bit) shelx(pro)

2013-06-17 Thread Peter Moody
At the risk of (more) people pointing at me and laughing... I used to use SHELXPRO to get my .ins files sorted for SHELX, but that seems to have gone. How is it done now? I want to do a full-matrix refinement to get ESUs on some (specific) atoms and as far as I can remember SHELXL is the best wa

[ccp4bb] AW: [ccp4bb] sigma value in structure file

2013-06-17 Thread Herman . Schreuder
Dear Faisal, I might be missing something, but why not ask the annotator instead of the bulletin board? He should know which value is meant. For me, a sigma belongs to a set of observations or parameters and without any further information one can only guess (as Ed just did) which set. My guess

Re: [ccp4bb] sigma value in structure file

2013-06-17 Thread Ed Pozharski
The only thing that seems to make sense is bonds rmsd - but you should ask the annotator for specifics directly. If it is bonds rmsd, this has been discussed many times - just google "rmsd bonds ccp4bb" and look for most recent entries. On Mon, 2013-06-17 at 12:11 +0530, Faisal Tarique wrote: > D

[ccp4bb] PhD position in Paris

2013-06-17 Thread Béatrice GOLINELLI
A three-years PhD fellowship is available at the Laboratoire de Chimie des Processus Biologiques, Collège de France, CNRS, Paris, France starting October 2013. We are seeking an independent and highly motivated PhD student for protein expression and structural studies on RNase Y, an essential m

[ccp4bb] VMX submicron Beamline Scientist position at Diamond

2013-06-17 Thread Gwyndaf Evans
Dear All, I'd like to draw your attention to the following exciting opportunity at Diamond Light Source for a Beamline Scientist to assist in designing and building the new VMX submicron MX beam line that is currently in the early stages of design. The beam line raises many challenges and as suc