[ccp4bb] Bug in sftools 'write' command ?

2012-06-02 Thread Nicholas M Glykos
Dear Developers, Recent versions of sftools appear to ignore the order of columns given in the 'write' command (and keep the order of the input mtz file in the output as well). The problem persists even with the executable distributed with v.6.2.0. Example : _

[ccp4bb]

2012-06-02 Thread Michael Colaneri
Dear all, Is it reasonable to refine occupancy in phenix at 2.2 A resolution? Thank you. Mike Colaneri

[ccp4bb] occupancy refinement

2012-06-02 Thread Michael Colaneri
Dear all, Is it reasonable to refine occupancy in phenix at 2.2 A resolution? Thank you. Mike Colaneri

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2012-06-02 Thread Artem Evdokimov
Depends on the kind of atom, I suspect. Also on whether the occupancy is refined for individual atoms or jointly for e.g. a disordered structural element (a loop or mobile domain) Artem On Jun 2, 2012 10:16 PM, "Michael Colaneri" wrote: > Dear all, > > Is it reasonable to refine occupancy in phe

Re: [ccp4bb] @Phil:Death of Rmerge

2012-06-02 Thread aaleshin
Could you please give me a reference to the "K & D paper"? Without reading it, I do not see a problem with Rmerge going to infinity in high resolution shells. Indeed, I was taught at school that the crystallographic resolution is defined as a minimal distance between two peaks that can be distin

Re: [ccp4bb] @Ed: Death of Rmerge

2012-06-02 Thread aaleshin
I looked at those abstracts, thanks. Now I know that the "K & D paper" means, promises to read it. Well, I agree that Rmerge should be replaced with Rrim (redundancy independent merging factor). Was not Z. Otwinowski first to use it in his scalepack? I agree, dependence on the number of measure