Hi Jon -
- Observed criterion sigma(F) and sigma(I) means "what cutoff did your data processing package use to consider a reflection not observed, i.e. throw it out?" If you processed your data with Scalepack/HKL2000, the default cutoff is on I, and it's negative 3 sigma. There is no cutoff on F. So you would enter "-3" for the sigma(I) entry and leave the sigma(F) entry blank. I don't think that both of these entries are required. - The difference between "all" reflections and "observed" reflections is, as far as I can tell, that "all" reflections indicates the number of mathematically possible unique reflections given your space group, unit cell, and diffraction limits. I generally just leave these entries blank where I can, and where it's required, I divide my number of observed reflections by my percent completeness - for example, a dataset with 31984 unique observed reflections (you can get these numbers from the scaling log files of Scalepack or scala) with 99.8% completeness would give you (31984/0.998)=32048 as the number of "all" reflections. Hope that helps, Matt -- Matthew Franklin, Ph. D. Senior Research Scientist New York Structural Biology Center 89 Convent Avenue, New York, NY 10027 (646) 275-7165 _____ From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of J. Fleming Sent: Thursday, January 13, 2011 2:49 PM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] Looking for the following values... Hi All, I'm about ready to deposit my structure and have used pdb_extract to aid in the process. Unfortunately the following values were not found and are required by ADIT: 1) Under Data Collection, Reflections section: Observed criterion sigma(F) and Observed criterion sigma(I) 2) Under Refinement, Refinement Statistics section: Number unique reflections (all) I looked in my log files for HKL2000, PHASER, and PHENIX but am confused on where to find the required values above. I tried searching the logs for the mmCIF items but that didn't help. Could someone point me the right direction so I can deposit my structure with the correct values? Thanks in advance, -Jon
