Optimised PDB entry 3r6j



Structure
SpacegroupC 2 2 21
Cell dimensionsa: 73.154 Åb: 99.121 Åc: 77.590 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution1.75 Å

Experimental data
ReflectionsAll: 28410Test set: 1441 (5.1%)
Resolution range26.61 Å1.75 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.18600.18260.17250.1754
R-free0.20400.19880.19770.2062
σR-free 0.00520.00520.0054
Z(R-free) 3.771.650.67

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-1.096-1.105-1.123
2nd generation packing quality1-0.569-0.471-0.319
Ramachandran plot appearance1-0.454-0.567-0.746
Chi-1/Chi-2 rotamer normality1-1.345-1.470-1.572
Backbone conformation11.0510.8750.660
Bond length RMS Z-score20.2070.6020.609
Bond angle RMS Z-score20.4560.7570.790
Total number of bumps3211215
Unsatisfied H-bond donors/acceptors3242228
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 residues36
Significantly deteriorated residues0
Changes of all residuesPlot

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