Re: [ccp4bb] Do manufacturers change their crystallogenesis screens?

2011-08-31 Thread Jan Dohnalek
I have witnessed a change in the Hampton additive screen some years ago - on purpose - the formulation simply did not work OK. So I guess there are changes occasionally. Jan On Wed, Aug 24, 2011 at 5:21 PM, Chris Morris chris.mor...@stfc.ac.ukwrote: HI, I've recently seen two examples where

Re: [ccp4bb] twinning in hexagonal system

2011-08-31 Thread Herman . Schreuder
Dear John, It is not the sequence identity/similarity that counts, but how similar the protein folds are. For many protein families, the fold is identical although the sequence identity is very low. With 25% sequence identity and presumably a protein from the same family, I give you a good chance

Re: [ccp4bb] Do manufacturers change their crystallogenesis screens?

2011-08-31 Thread Flip Hoedemaeker
Op 8/24/2011 17:21, Chris Morris schreef: Hi Chris, Yes, I have seen quite a few inconsistencies in screen formulations. Errors in listed conditions include recipe changes, but also typos both in the vendor description and in the database entries. At the moment I'm building a list of all

Re: [ccp4bb] Do manufacturers change their crystallogenesis screens?

2011-08-31 Thread Prince, D Bryan
Dear Flip, I think with respect to the Formulatrix database, it would be useful to have the date of entry into the database for each screen input. I agree that there are discrepancies in the database, but they can generally be traced to a change from one catalog to the next. If you have the date

Re: [ccp4bb] Windows 7 and Xtal Software

2011-08-31 Thread Jacob Keller
Dear Crystallographers, once again I am filled with graditude to this list--there were many helpful responses and even some geek humor. I have decided to go with a dual-boot windows7/linux, which seems easy enough. All the best, and thanks everyone for your quick and helpful advice. Jacob Keller

Re: [ccp4bb] Temperature Factor statistics

2011-08-31 Thread Eric Pettersen
On Aug 31, 2011, at 4:00 PM, Yuri Pompeu wrote: After i get my output file from baverage containing the average b- factor and rms by residues, How can I calculate and display the average (and or mean) B-factors? Is there a way of calculating it by protein, ligands and solvent separately?

[ccp4bb] Trying to digest PISA results

2011-08-31 Thread Yuri Pompeu
I was playing around with PDBe PISA and came across the following: For pdb entry 1OYA. The most promising interface has an area bury of around 720A^2 and DeltaG of -10.6Kcal/mol. sym_op(y,x,-z+1) and CSS of 0.039! Assembly analysis says it has no strong indications that point to stable