PDB entry 4kan



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 81.126 Åb: 91.158 Åc: 91.843 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution1.51 Å

Experimental data
ReflectionsAll: 103305Test set: 5160 (5.0%)
Resolution range41.01 Å1.51 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.16800.15670.15670.1840
R-free0.19700.18230.18230.2024
σR-free 0.0025NA0.0028
R-free Z-score -1.04NA3.07

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-0.274-0.274-0.314
2nd generation packing quality1-1.342-1.341-1.317
Ramachandran plot appearance10.5980.5960.402
Chi-1/Chi-2 rotamer normality1-0.283-0.284-0.152
Backbone conformation10.1060.1160.084
Bond length RMS Z-score20.3800.3810.617
Bond angle RMS Z-score20.6060.6060.787
Total number of bumps3303043
Unsatisfied H-bond donors/acceptors3252544
Full WHAT_CHECK reportsLink LinkLink

1 Higher is better
2 Should be lower than 1.000
3 Fewer is better

Electron density map validation
Real-space correlation coefficientReal-space R-factor
Significantly improved residues248
Significantly deteriorated residues123192
Changes of all residuesPlot Plot

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