Re: [ccp4bb] Reduces the RSRZ outliers in the wwPDB validation report

2025-01-31 Thread Eleanor Dodson
I have been forced to think about deposition issues lately, because a) depositing a structure, and b) refereeing a paper which discusses PDB problems.. The GUIs in use in both CCP4 and Phenix offer tools to help the depositor but it is perhaps too easy to now deposit without due care and attention

Re: [ccp4bb] Reduces the RSRZ outliers in the wwPDB validation report

2025-01-30 Thread Clemens Vonrhein
Dear all, That's the kind of interesting question that triggers me to have a closer look at PDB entries ... just to convince myself that a value of 30% RSRZ outliers really is as disturbing as I initially thought. One can go through all available validation reports of X-Ray PDB structures and ext

Re: [ccp4bb] Reduces the RSRZ outliers in the wwPDB validation report

2025-01-29 Thread Matthew Snee
: [ccp4bb] Reduces the RSRZ outliers in the wwPDB validation report Hi, It’s hard to comment on this without knowing the resolution. A general rule of thumb is: an outlier is a statistical outlier, meaning it is not necessarily wrong but unlikely. If you can justify it based on the experimental data

Re: [ccp4bb] Reduces the RSRZ outliers in the wwPDB validation report

2025-01-29 Thread Pavel Afonine
Hi, It’s hard to comment on this without knowing the resolution. A general rule of thumb is: an outlier is a statistical outlier, meaning it is not necessarily *wrong* but unlikely. If you can justify it based on the experimental data, just leave it alone. This, in turn, means that at low resolut

[ccp4bb] Reduces the RSRZ outliers in the wwPDB validation report

2025-01-29 Thread 白雪慧
Happy New Year, everyone. Recently, I have encountered some problems when submitting PDB, and I have seen some discussions about these problems before. Meanwhile, I still want to ask how to reduce the RSRZ outliers in the wwPDB validation report, is there any good way to reduce the RSRZ o