Optimised PDB entry 4jnl



Structure
SpacegroupH 3
Cell dimensionsa: 121.575 Åb: 121.575 Åc: 42.212 Å
α: 90.00°β: 90.00°γ: 120.00°
Resolution2.00 Å

Experimental data
ReflectionsAll: 15622Test set: 777 (5.0%)
Resolution range35.10 Å2.00 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.19800.19630.16720.1704
R-free0.25200.25110.21590.2233
σR-free 0.00900.00770.0080
Z(R-free) -0.41-0.68-1.07

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.624-0.488-0.460
2nd generation packing quality10.5851.0730.759
Ramachandran plot appearance1-2.532-1.178-1.242
Chi-1/Chi-2 rotamer normality1-5.084-3.687-2.657
Backbone conformation1-0.066-0.091-0.002
Bond length RMS Z-score21.0110.7330.743
Bond angle RMS Z-score20.9970.8960.902
Total number of bumps3511617
Unsatisfied H-bond donors/acceptors3211717
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 residues60
Significantly deteriorated residues3
Changes of all residuesPlot

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