Optimised PDB entry 4aen



Structure
SpacegroupC 2 2 2
Cell dimensionsa: 66.196 Åb: 145.111 Åc: 108.777 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution2.20 Å

Experimental data
ReflectionsAll: 27008Test set: 1351 (5.0%)
Resolution range34.41 Å2.20 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.18340.18450.16620.1669
R-free0.22070.22140.20690.2104
σR-free 0.00600.00560.0057
Z(R-free) 1.580.20-0.26

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.6500.5550.457
2nd generation packing quality1-0.447-0.570-0.258
Ramachandran plot appearance10.1440.3180.415
Chi-1/Chi-2 rotamer normality1-1.762-1.699-2.010
Backbone conformation11.2181.1491.191
Bond length RMS Z-score20.3400.6920.692
Bond angle RMS Z-score20.5630.8490.828
Total number of bumps3222018
Unsatisfied H-bond donors/acceptors3141512
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 residues51
Significantly deteriorated residues0
Changes of all residuesPlot

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