Optimised PDB entry 1jwu



Structure
SpacegroupH 3
Cell dimensionsa: 171.753 Åb: 171.753 Åc: 120.489 Å
α: 90.00°β: 90.00°γ: 120.00°
Resolution2.30 Å

Experimental data
ReflectionsAll: 56266Test set: 2850 (5.1%)
Resolution range93.63 Å2.30 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.20000.21800.18860.1860
R-free0.23700.24720.22150.2158
σR-free 0.00460.00410.0040
Z(R-free) 3.281.342.00

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.0680.0570.065
2nd generation packing quality1-1.415-1.186-1.116
Ramachandran plot appearance1-1.667-0.460-0.194
Chi-1/Chi-2 rotamer normality1-3.046-2.545-2.170
Backbone conformation10.2990.2180.320
Bond length RMS Z-score20.3020.5310.515
Bond angle RMS Z-score20.6390.7940.763
Total number of bumps3902926
Unsatisfied H-bond donors/acceptors3373733
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 residues215
Significantly deteriorated residues0
Changes of all residuesPlot

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