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
R0.16500.16760.14880.1493
R-free0.19800.20500.19270.1917
σR-free 0.00460.00430.0043
Z(R-free) 2.670.050.42

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.3100.3420.359
2nd generation packing quality10.4850.6680.797
Ramachandran plot appearance1-0.0340.4950.441
Chi-1/Chi-2 rotamer normality1-2.757-2.960-2.991
Backbone conformation10.9271.0430.924
Bond length RMS Z-score20.3600.6160.641
Bond angle RMS Z-score20.4590.7580.781
Total number of bumps3573636
Unsatisfied H-bond donors/acceptors3383533
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 residues844
Significantly deteriorated residues0
Changes of all residuesPlot

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