Thanks Jon, > 23k used versus 31k Friedel pairs available
Actually this was a mistake on my part; I uploaded the wrong coordinates and final mtz that don't correspond to this sca file. The correct coordinates and mtz file that correspond to this sca file do contain 31k reflections as well. > just interested if there was a particular reason for that e.g. selenomet. We work with metalloproteins and have found it best practice to retain the anomalous signal. > Can you just provide an explanation or does the web form not let you proceed? I haven't tried to just proceed. It was a big red error message, so I assumed it had to be fixed, but maybe I can just explain it. I will fix the deposition with the right coordinates and final mtz file, and try to deposit. - Igor Petrik, PhD On Sat, Nov 21, 2020 at 12:27 PM Jon Cooper <jon.b.coo...@protonmail.com> wrote: > 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 < petr...@illinois.edu> 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/
