PDB entry 1klu



Structure
SpacegroupH 3
Cell dimensionsa: 171.296 Åb: 171.296 Åc: 121.024 Å
α: 90.00°β: 90.00°γ: 120.00°
Resolution1.93 Å

Experimental data
ReflectionsAll: 95305Test set: 4833 (5.1%)
Resolution range36.50 Å1.93 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.20800.22070.18290.1775
R-free0.22000.23210.20450.1998
σR-free 0.00240.00210.0020
R-free Z-score 8.792.521.90

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality10.0080.1350.114
2nd generation packing quality1-1.495-1.210-0.988
Ramachandran plot appearance1-1.3870.0490.146
Chi-1/Chi-2 rotamer normality1-1.481-1.252-0.521
Backbone conformation10.2190.1800.255
Bond length RMS Z-score20.3080.6800.626
Bond angle RMS Z-score20.6760.8400.781
Total number of bumps31197049
Unsatisfied H-bond donors/acceptors3273722
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 residues357162
Significantly deteriorated residues021
Changes of all residuesPlot Plot

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