Re: [ccp4bb] Treating Missing Reflections as Zero or Fcalc

2014-11-28 Thread Bryan Lepore
> On Nov 28, 2014, at 00:22, Gregg Crichlow wrote: ... > The paper now has been published, ... > PDB ID 4K9G. ... The "primary citation" in the PDB summary is (2014) INT J ONCOL. 45: 1457-1468 ... unless any others are worth mentioning here... -Bryan

Re: [ccp4bb] Treating Missing Reflections as Zero or Fcalc

2014-11-28 Thread Alexandre OURJOUMTSEV
Objet : Re: [ccp4bb] Treating Missing Reflections as Zero or Fcalc Dear Tim, Thank you for your quick review of the map, and your reply. Actually, I always check every water molecule manually one by one before finalizing my structures because I know that automated algorithms often get them

Re: [ccp4bb] Treating Missing Reflections as Zero or Fcalc

2014-11-28 Thread Gregg Crichlow
Dear Tim, Thank you for your quick review of the map, and your reply. Actually, I always check every water molecule manually one by one before finalizing my structures because I know that automated algorithms often get them wrong, and also often place waters in ligand density. I'm away from

Re: [ccp4bb] Treating Missing Reflections as Zero or Fcalc

2014-11-28 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Gregg, your post raised my curiosity and I look at the map after a round of refinement with shelxl. I thought you might be interested in two observations: 1) shelxl refines the occupancy of the 1Q1 ligand to 60% rather than 78% (I don't think sh

[ccp4bb] Treating Missing Reflections as Zero or Fcalc

2014-11-27 Thread Gregg Crichlow
My fault for not changing the thread subject! I'm sorry! Greetings to ccp4bb readers! This is a long-delayed reply to requests that I received after I posted an observation on the ccp4bb almost three years ago. (I think it was early 2012). The paper had not yet been published (pending final