Optimised PDB entry 3en5



Structure
SpacegroupP 1
Cell dimensionsa: 42.296 Åb: 62.985 Åc: 74.144 Å
α: 101.14°β: 92.15°γ: 90.12°
Resolution2.66 Å

Experimental data
ReflectionsAll: 21183Test set: 1080 (5.1%)
Resolution range43.14 Å2.66 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.20400.20250.20880.2029
R-free0.24800.25200.24040.2317
σR-free 0.00770.00730.0071
Z(R-free) -1.171.401.66

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1NANA-1.669
2nd generation packing quality1NANA0.187
Ramachandran plot appearance1-2.234-1.124-0.925
Chi-1/Chi-2 rotamer normality1-3.538-2.292-2.640
Backbone conformation1-0.589-0.559-0.551
Bond length RMS Z-score20.6130.7070.698
Bond angle RMS Z-score20.7410.8290.838
Total number of bumps3432625
Unsatisfied H-bond donors/acceptors3171617
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 residues7
Significantly deteriorated residues0
Changes of all residuesPlot

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