Optimised PDB entry 4j2e



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 74.989 Åb: 120.502 Åc: 130.763 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution2.02 Å

Experimental data
ReflectionsAll: 76184Test set: 3850 (5.1%)
Resolution range44.31 Å2.02 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.17900.17560.16890.1659
R-free0.21300.20770.20610.2025
σR-free 0.00330.00330.0033
Z(R-free) 2.730.730.70

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.167-0.256-0.258
2nd generation packing quality1-0.804-0.812-0.733
Ramachandran plot appearance1-0.350-0.385-0.338
Chi-1/Chi-2 rotamer normality1-1.222-1.042-0.521
Backbone conformation1-0.463-0.571-0.505
Bond length RMS Z-score20.3290.4780.462
Bond angle RMS Z-score20.5510.7010.687
Total number of bumps3332628
Unsatisfied H-bond donors/acceptors3373939
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 residues20
Significantly deteriorated residues1
Changes of all residuesPlot

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