[ccp4bb] Chiral center R/S labels in Coot
Does anyone know if there is a way of showing if a chiral compound is R or S configuration in Coot? It would be nice to not resort to thumbs while modelling! Thanks! Wes To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=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/
Re: [ccp4bb] [EXTERNAL] [ccp4bb] [6HR5] collected on an Eiger so Rmerge not relevant
Edward, Thanks for the response. I did look at the multiplicity of the datasets in their table and while I suppose 6.9x redundancy is sort of high for P2 spacegroup it's actually lower than some of the other datasets (presumably non-Eiger) in the table with good overall Rmerge (e.g. a C2 dataset with 10x redundancy and an Rmerge of 0.064). W To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1
[ccp4bb] [6HR5] collected on an Eiger so Rmerge not relevant
I was looking at the following structure in the PDB: http://www.rcsb.org/structure/6HR5 I noticed that the R/Rfree stats were pretty high for 2.9A resolution so I followed up by looking for the "Table 1" statistics in the journal article. Link to article: https://www.nature.com/articles/s41589-019-0311-9 Table is located in the supplemental materials "Table 9". From the processing statistics it's clear that the diffraction from that crystal wasn't great but I don't want to get hung up on the processing or the validity of the structure. What struck me what this little explanation the authors included to explain the outlier statistics in the table: "Crystal of P36_S1_25 was collected on an Eiger detector, so Rmerge data are not relevant." We all know that Rmerge isn't a great metric for data quality but I've never heard that it's detector-dependent. This doesn't make sense to me. If it's actually true can someone explain, please? Thanks! Wes To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1
Re: [ccp4bb] HKL2000 - Error model
When you fix the error model in HKL2000 you only have a set of numbered boxes (1-20) and knowing which box corresponds to which resolution bin and corresponding chi^2 value isn't apparent without looking at the log file. Besides using a script the easiest method IMO is graphically: hover your mouse (with the red crosshairs) over the I/s and chi^2 vs resolution plot @ the chi^2=1.0 hash mark and it's easy to see which bin has the outlier values. See the following screen grab for clarity. https://i.imgur.com/sr6JQy6.png Wes To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1
