Optimised PDB entry 1xx2



Warnings!

Structure
SpacegroupP 1 21 1
Cell dimensionsa: 46.500 Åb: 83.470 Åc: 95.460 Å
α: 90.00°β: 90.01°γ: 90.00°
Resolution1.88 Å

Experimental data
ReflectionsAll: 45648Test set: 2293 (5.0%)
Resolution range9.96 Å1.87 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.17500.17230.11520.1165
R-free0.21400.20470.14340.1464
σR-free 0.00430.00300.0031
Z(R-free) 3.280.970.48

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-1.050-1.028-0.964
2nd generation packing quality1-1.540-1.458-1.298
Ramachandran plot appearance1-1.246-0.300-0.203
Chi-1/Chi-2 rotamer normality1-3.459-2.980-2.315
Backbone conformation1-0.043-0.063-0.037
Bond length RMS Z-score20.3340.6840.687
Bond angle RMS Z-score20.6550.7950.782
Total number of bumps3621513
Unsatisfied H-bond donors/acceptors3322429
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 residues609
Significantly deteriorated residues1
Changes of all residuesPlot

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