Optimised 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 re-refinementAfter re-refinement and rebuilding
R0.20800.22020.18630.1808
R-free0.22000.23110.20380.1992
σR-free 0.00330.00290.0029
Z(R-free) 6.523.412.83

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.0080.1020.101
2nd generation packing quality1-1.495-1.177-1.014
Ramachandran plot appearance1-1.3870.2050.283
Chi-1/Chi-2 rotamer normality1-1.481-1.002-0.113
Backbone conformation10.2190.2020.248
Bond length RMS Z-score20.3080.5680.563
Bond angle RMS Z-score20.6760.7810.751
Total number of bumps31194540
Unsatisfied H-bond donors/acceptors3272721
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 residues336
Significantly deteriorated residues0
Changes of all residuesPlot

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