Optimised PDB entry 3w1k



Warnings!

Structure
SpacegroupC 1 2 1
Cell dimensionsa: 148.553 Åb: 355.972 Åc: 165.495 Å
α: 90.00°β: 115.41°γ: 90.00°
Resolution7.50 Å

Experimental data
ReflectionsAll: 9776Test set: 0 (0.0%)
Resolution range49.94 Å7.49 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.19400.29230.18560.1826
R-free0.24000.29990.20390.2017
σR-free 0.00960.00650.0065
Z(R-free) 5.302.892.68

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.596-0.638-0.657
2nd generation packing quality1-1.762-1.610-1.601
Ramachandran plot appearance1-4.744-4.540-4.519
Chi-1/Chi-2 rotamer normality1-4.095-3.979-3.925
Backbone conformation1-0.476-0.871-0.937
Bond length RMS Z-score20.4090.5230.521
Bond angle RMS Z-score20.6470.7670.768
Total number of bumps31176525465
Unsatisfied H-bond donors/acceptors3306284300
LinkLinkLink

1 Higher is better, 2 Should be lower than 1.000, 3 Fewer is better


Density map fit (real-space correlation coefficient)
Significantly improved residues801
Significantly deteriorated residues9
Changes of all residuesPlot

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