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
R0.16500.16760.14380.1464
R-free0.19800.20500.19270.1932
σR-free 0.00460.00430.0043
Z(R-free) 2.67-1.47-0.79

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.4570.3890.411
2nd generation packing quality1-0.579-0.417-0.310
Ramachandran plot appearance10.0430.2340.287
Chi-1/Chi-2 rotamer normality1-2.011-2.278-1.936
Backbone conformation10.8740.7290.701
Bond length RMS Z-score20.3600.8310.872
Bond angle RMS Z-score20.4590.8600.879
Total number of bumps31288460
Unsatisfied H-bond donors/acceptors3393534
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 residues861
Significantly deteriorated residues0
Changes of all residuesPlot

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