[ccp4bb] Effect of NCS on estimate of data:parameter ratio

2010-09-18 Thread Florian Schmitzberger
Dear All, I would have a question regarding the effect of non-crystallographic symmetry (NCS) on the data:parameter ratio in refinement. I am working with X-ray data to a maximum resolution of 4.1-4.4 Angstroem, 79 % solvent content, in P6222 space group; with 22 300 unique reflections an

Re: [ccp4bb] Deposition of riding H: R-factor is overrated

2010-09-18 Thread Ethan Merritt
On Saturday 18 September 2010, Nicholas M Glykos wrote: > > > it seems that we are trying to deposit one model to satisfy two > > different purposes - one for model validation and the other for model > > interpretation (use in docking etc), and what's good for one purpose > > might not be neces

Re: [ccp4bb] Matthews Coeff.

2010-09-18 Thread Randy Read
The main reason for reporting the Matthews coefficient might be historical, i.e. old fogeys are familiar with the numbers because that's the first way the cell content was reported. People might have been reluctant to report the solvent content in the old days because it requires making some as

Re: [ccp4bb] Deposition of riding H: R-factor is overrated

2010-09-18 Thread Nicholas M Glykos
> it seems that we are trying to deposit one model to satisfy two > different purposes - one for model validation and the other for model > interpretation (use in docking etc), and what's good for one purpose > might not be necessarily good for the other. This has been discussed before on thi

[ccp4bb] Matthews Coeff.

2010-09-18 Thread Tim Gruene
Hello, why do people and programs (like phaser) use the Matthews coefficient instead of percentage of solvent content? The amount of information seems the same to me and the coefficient is very cumbersome, whereas a percentage is obvious and it's easy to imagine what it means. Thanks for the disc