Optimised PDB entry 1hxy



Structure
SpacegroupC 1 2 1
Cell dimensionsa: 123.624 Åb: 122.843 Åc: 48.513 Å
α: 90.00°β: 100.13°γ: 90.00°
Resolution2.60 Å

Experimental data
ReflectionsAll: 21105Test set: 1075 (5.1%)
Resolution range29.32 Å2.60 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.20200.20440.19440.1911
R-free0.25800.25580.24810.2446
σR-free 0.00780.00760.0075
Z(R-free) 5.214.454.33

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.035-0.0940.079
2nd generation packing quality1-1.299-1.282-0.930
Ramachandran plot appearance1-2.228-0.343-0.299
Chi-1/Chi-2 rotamer normality1-3.482-2.415-1.985
Backbone conformation10.6040.6290.486
Bond length RMS Z-score20.3510.3940.397
Bond angle RMS Z-score20.6580.6370.651
Total number of bumps31083332
Unsatisfied H-bond donors/acceptors3332937
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 residues24
Significantly deteriorated residues2
Changes of all residuesPlot

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