Optimised PDB entry 2e7a



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 64.560 Åb: 66.970 Åc: 103.560 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution1.80 Å

Experimental data
ReflectionsAll: 42165Test set: 4250 (10.1%)
Resolution range40.96 Å1.80 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.19800.19280.17660.1739
R-free0.23900.22820.20470.2048
σR-free 0.00350.00310.0031
Z(R-free) 0.972.391.32

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.153-0.100-0.051
2nd generation packing quality1-1.827-1.599-1.466
Ramachandran plot appearance1-1.371-0.811-0.747
Chi-1/Chi-2 rotamer normality1-2.917-2.131-1.485
Backbone conformation10.6680.8330.871
Bond length RMS Z-score20.3910.6430.614
Bond angle RMS Z-score20.7100.8790.849
Total number of bumps3201214
Unsatisfied H-bond donors/acceptors3272922
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 residues52
Significantly deteriorated residues2
Changes of all residuesPlot

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