Optimised PDB entry 1ir1



Warnings!

Structure
SpacegroupC 2 2 21
Cell dimensionsa: 157.800 Åb: 157.800 Åc: 200.900 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution1.80 Å

Experimental data
ReflectionsAll: 175568Test set: 8801 (5.0%)
Resolution range9.99 Å1.80 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.15500.15150.13050.1317
R-free0.17900.17160.15610.1560
σR-free 0.00180.00170.0017
Z(R-free) 9.673.944.88

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-1.279-1.233-1.226
2nd generation packing quality1-1.069-0.820-0.625
Ramachandran plot appearance1-1.268-0.397-0.412
Chi-1/Chi-2 rotamer normality1-2.137-1.340-0.996
Backbone conformation1-1.047-1.090-1.099
Bond length RMS Z-score20.2730.6070.606
Bond angle RMS Z-score20.6560.8100.800
Total number of bumps3935150
Unsatisfied H-bond donors/acceptors3169150142
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 residues290
Significantly deteriorated residues3
Changes of all residuesPlot

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