The diagonal elements of the scale matrix are 1/a, 1/b and 1/c for orthogonal cells. It converts orthogonal coordinates to fractional. There should be more info on the rcsb.org website or in the ccp4 documentation e.g. for pdbset. Cheers, Jon.C.
Sent from ProtonMail mobile -------- Original Message -------- On 1 Mar 2022, 11:16, Dom Bellini - MRC LMB wrote: > Hi Fu, > > "The SCALEn (n = 1, 2, or 3) records present the transformation from the > orthogonal coordinates as contained in the entry to fractional > crystallographic coordinates." (please see here > https://www.wwpdb.org/documentation/file-format-content/format33/sect8.html) > > "The self-correlation coefficient for the anomalous signal should be above > 25% for a significant signal." (for example see here > https://www.ccp4.ac.uk/schools/Japan-2014/lectures/shelxcde_tutorial.pdf or > here > (https://www.ccp4.ac.uk/schools/APS-2010/tutorials/shelx/tutorial_shelx_chicago2009.pdf). > > I hope this should help you or at least point you towards the right > directions. > > BW, > > D > > On 01/03/2022 10:06, fu wrote: > >> Dear Colleagues, >> >> I have two question. >> >> The first question is, in SHELXD, they use XPREP to calculate the >> correlation coefficient(CCano) between the signed anomalous differences at >> different wavelengths? What’s the meaning? And how to calculate it? The >> reference is 《Schneider, T.R. & Sheldrick, G.M. (2002). "Substructure >> Solution with SHELXD", Acta Crystallogr. D58, 1772-1779》 >> >> Second, what is the "SCALE1 SCALE2 SCALE3" in following picture? >> >> Best wishes, >> >> Fu Xingke >> >> Institute of Physics CAS >> >> 从 Windows 版[邮件](https://go.microsoft.com/fwlink/?LinkId=550986)发送 >> >> --------------------------------------------------------------- >> >> To unsubscribe from the CCP4BB list, click the following link: >> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > > -- > Dom Bellini, Xray Crystallography Facility (1S205) > MRC Laboratory of Molecular Biology > Francis Crick Avenue > Cambridge Biomedical Campus > Cambridge CB2 0QH > Phone 01223 267839 > > --------------------------------------------------------------- > > 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/
