Optimised PDB entry 3lex



Structure
SpacegroupP 1
Cell dimensionsa: 34.543 Åb: 70.962 Åc: 78.265 Å
α: 90.08°β: 90.02°γ: 90.29°
Resolution1.97 Å

Experimental data
ReflectionsAll: 49484Test set: 1992 (4.0%)
Resolution range25.90 Å1.97 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.16500.16750.14650.1469
R-free0.19800.20500.19830.1981
σR-free 0.00460.00440.0044
Z(R-free) 2.63-1.91-1.75

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.4570.4200.501
2nd generation packing quality10.4860.7180.799
Ramachandran plot appearance10.3080.6110.715
Chi-1/Chi-2 rotamer normality1-2.505-2.766-2.360
Backbone conformation11.4371.4321.536
Bond length RMS Z-score20.3600.7070.707
Bond angle RMS Z-score20.4590.8180.817
Total number of bumps3585247
Unsatisfied H-bond donors/acceptors3393631
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 residues95
Significantly deteriorated residues2
Changes of all residuesPlot

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