Re: [ccp4bb] crystallographic confusion

2014-04-19 Thread Alexandre OURJOUMTSEV
Dear Dale, dear Kay, last year, we discussed this kind of problems (Urzhumtseva et al., 2013, Acta Cryst., D69, 1921-1934). Our approach does not tell you where to cut your data and which reflections to accept / reject but as soon as you have your set of reflections, you calculate very

Re: [ccp4bb] crystallographic confusion [SEC=UNCLASSIFIED]

2014-04-19 Thread DUFF, Anthony
I thought... we had a definition for reportable resolution: The resolution at which I/sig(I) = 2, and completeness 50% This reported resolution is not to be confused with data cutoff. We give the software all the scaled and merged data and let it down-weight the weak data. At the edge, we

Re: [ccp4bb] crystallographic confusion

2014-04-19 Thread Boaz Shaanan
Dear Alexandre, I read your paper and it seems very relevant to the present discussion (and future referee comments). Have the criteria that you propose for determining the effective resolution been implemented in any program or crystallographic suite in way that we can read in a data set and

Re: [ccp4bb] crystallographic confusion [SEC=UNCLASSIFIED]

2014-04-19 Thread Edward A. Berry
There are three places in a pdb file where resolution is defined. Unfortunately by current conventions I believe they are all required to show the same value. If one of them could be redefined to be effective resolution, with a comment to explain how that was arrived at, it would take the

Re: [ccp4bb] crystallographic confusion

2014-04-19 Thread Pavel Afonine
Hello, I read your paper and it seems very relevant to the present discussion (and future referee comments). Have the criteria that you propose for determining the effective resolution been implemented in any program or crystallographic suite in way that we can read in a data set and get out

Re: [ccp4bb] crystallographic confusion

2014-04-19 Thread Ethan Merritt
On Saturday, 19 April 2014 02:52:38 PM Zbyszek Otwinowski wrote: Why not improve effective resolution to include consideration of solvent content? Due to constant packing density of proteins, it would become a synonim (by appropriate transformation) to number of observations per modelled atom.

[ccp4bb] Confusion about space group nomenclature

2014-04-19 Thread Bernhard Rupp
Hi Fellows, because confusion is becoming a popular search term on the bb, let me admit to one more: What is the proper class name for the 65 space groups (you know, those): Are (a)these 65 SGs the chiral SGs and the 22 in the 11 enantiomorphic pairs the enantiomorphic SGs? Or