Hello, so the structure was presumably refined with F(+) and F(-) treated as separate observations. That's not a problem, but just interested if there was a particular reason for that e.g. selenomet., etc. It seems it hasn't used all the F(+)/(-) data for some reason (23k used versus 31k Friedel pairs available). Did you have to cut the resolution back somewhat in refinement? If so I can't see an obvious problem. Can you just provide an explanation or does the web form not let you proceed?
Best wishes, Jon Cooper -------- Original Message -------- On 21 Nov 2020, 19:42, Igor Petrik wrote: > This may be a basic question, but a few google searches did not turn up > anything helpful. > > I am trying to deposit a structure, from data reduced with HKL2000 and solved > and refined with Phenix. The data were scaled with the Anomalous option > selected. > > For depositing, I upload the coordinates, the *_refine_data.mtz file from > Phenix, and the *.log file from HKL2000 scaling. When I do this, the PDB > deposition website complains on the Data Collection Statistics page that the > "Number of unique reflections measured" (16343) "Has value < Total number of > reflections refined against (see Refinement page) [23562]" > > When I open the original sca file in Phenix, I see: > Number of Miller indices: 31365 > Bijvoet pairs: 15030 > > What is the correct way to reconcile these numbers for the deposition? > > Thanks, > - Igor Petrik, PhD > > P.S. I collected and processed the data 5+ years ago, and no longer have > access to HKL2000. > > --------------------------------------------------------------- > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
