As suggested by the (conflicting) observations of Eleanor and Nicholas, it’s not clear whether you are showing data collection statistics for the full resolution range or just for the high resolution shell. If for the whole dataset, your Rmerge, I/sigma, and CC1/2 are high, low, and low, respectively; if for the high resolution shell, they suggest that you should include higher resolution data in your refinement, if available.
See https://doi.org/10.1107/S0907444913000061 and https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3457925/, and for the standard format of reporting these statistics see any crystal structure reported in Acta Cryst D. Best wishes Kevin From: CCP4 bulletin board <[email protected]> on behalf of Mandar Bhutkar <[email protected]> Date: Thursday, November 2, 2023 at 12:34 AM To: [email protected] <[email protected]> Subject: [ccp4bb] how to increase b factor for water in protein- ligand crystal structure Hi everyone, I am working on one of the x-ray diffraction data. Refinement details are given below. My solvent b factor is 18.44. Can anyone pls suggest me how to improve the data? Thank you. -- Mr. Mandar Bhutkar, Ph.D. student, Molecular Virology lab, IIT Roorkee. Resolution range 23.06–2.60 Space group P 2 21 21 Unit cell dimensions: a b c (Å) α, β, γ (°) 51.6 60.7 184.36 90 90 90 Completeness (%) 99.3 Rmerge a 0.372 I/σ(I) 2.67 CC(1/2) 0.773 Refinement Reflections used in refinement 10011 Reflections used for R-free 924 R-workb 0.231 R-freeb 0.273 Wilson B-factor (Å) 28.9 Number of non-hydrogen atoms 4302 Macromolecules 4086 Ligands 94 Solvent 124 Protein residues 508 RMS (bonds) (Å)c 0.01 RMS (angles) (˚) c 1.89 Ramachandran Plot Favored (%) 97.83 Allowed (%) 1.38 Outliers (%) 0.79 Average B-factor (Å) 28.0 macromolecules (Å) 28.65 ligands (Å) 48.98 solvent (Å) 18.44 ________________________________ 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/
