Optimised PDB entry 4j2a



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 75.013 Åb: 120.310 Åc: 130.628 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution1.80 Å

Experimental data
ReflectionsAll: 108628Test set: 5439 (5.0%)
Resolution range38.11 Å1.80 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.17900.17390.17390.1764
R-free0.21100.20250.20250.2071
σR-free 0.0027NA0.0028
Z(R-free) 1.44NA0.82

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.161-0.160-0.207
2nd generation packing quality1-1.011-1.010-0.949
Ramachandran plot appearance1-0.318-0.318-0.512
Chi-1/Chi-2 rotamer normality1-1.226-1.221-0.907
Backbone conformation1-0.524-0.524-0.547
Bond length RMS Z-score20.3480.3480.636
Bond angle RMS Z-score20.5720.5720.788
Total number of bumps3313127
Unsatisfied H-bond donors/acceptors3373439
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 residues20
Significantly deteriorated residues17
Changes of all residuesPlot

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