Re: [ccp4bb] Trying to "digest" PISA results

2011-08-31 Thread Ethan Merritt
On Wednesday, 31 August 2011, Jan Dohnalek wrote: > Wasn't the original question directed to our (growing) feeling that many > times PISA says No obvious oligomerization pattern but we already have > evidence of dimer formation etc.. > This should happen "occasionally" as the approach implied in th

Re: [ccp4bb] Trying to "digest" PISA results

2011-08-31 Thread Jan Dohnalek
Wasn't the original question directed to our (growing) feeling that many times PISA says No obvious oligomerization pattern but we already have evidence of dimer formation etc.. This should happen "occasionally" as the approach implied in the calculations is statistical in a sense. We should not be

Re: [ccp4bb] Trying to "digest" PISA results

2011-08-31 Thread Karthik S
http://www.ebi.ac.uk/msd-srv/prot_int/pi_ilist_css.html so it depends on how many 'stable assemblies' pisa can find i suppose. more interfaces and especially if stable enough will make your fraction go down. i would have been more surprised or worried if that conservative mutation showed radically

[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 quatern

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? Ch

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] 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 o

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 discr

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