PDB entry 4khq



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 80.659 Åb: 119.360 Åc: 128.070 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution2.19 Å

Experimental data
ReflectionsAll: 64183Test set: 3204 (5.0%)
Resolution range46.24 Å2.19 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.17900.18970.17530.1801
R-free0.21200.21900.21280.2213
σR-free 0.00390.00380.0039
R-free Z-score 5.692.661.97

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-0.348-0.382-0.212
2nd generation packing quality1-1.233-1.128-0.920
Ramachandran plot appearance1-0.072-0.178-0.279
Chi-1/Chi-2 rotamer normality10.079-0.413-0.834
Backbone conformation10.3830.2950.307
Bond length RMS Z-score20.2380.5150.535
Bond angle RMS Z-score20.4800.6950.710
Total number of bumps3836356
Unsatisfied H-bond donors/acceptors3324445
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 residues11479
Significantly deteriorated residues710
Changes of all residuesPlot Plot

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