I tried both and none of them is the same as reported by refmac5. Qixu Cai Email: [email protected]
James Holton <[email protected]> 于2023年11月6日周一 01:11写道： > Are you averaging over all ATOM records? Or are you including HETATM as > well? > > On 11/5/2023 5:45 AM, Qixu Cai wrote: > > Dear all, > > I found that the "Mean B value (OVERALL, A**2)" reported by refmac5 in the > head region of pdb file is 62.76. However, I calculated the average B value > of all B factors from all atoms and the result is 67.7. What makes the > difference? The canonical restrained refinement mode was used in refmac5. > When we prepare the Table 1 of manuscript, which one is correct for the > "average B value"? > > Thanks and best regards, > Qixu Cai > Email: [email protected] > > > ------------------------------ > > 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/
