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 conservative optimisationAfter full optimisation
R0.20000.21900.19360.1902
R-free0.23700.24830.22360.2176
σR-free 0.00330.00300.0029
R-free Z-score 4.613.133.90

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-0.0590.0560.123
2nd generation packing quality1-1.256-1.152-1.050
Ramachandran plot appearance1-1.611-0.463-0.279
Chi-1/Chi-2 rotamer normality1-1.917-1.349-0.946
Backbone conformation10.3180.2800.264
Bond length RMS Z-score20.3020.3550.348
Bond angle RMS Z-score20.6390.6350.614
Total number of bumps31044339
Unsatisfied H-bond donors/acceptors3313835
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 residues170102
Significantly deteriorated residues10
Changes of all residuesPlot Plot

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