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
R0.20200.20500.19900.1889
R-free0.25800.25650.25350.2465
σR-free 0.00780.00770.0075
Z(R-free) 5.224.563.65

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.081-0.0600.113
2nd generation packing quality1-1.480-1.402-1.011
Ramachandran plot appearance1-2.272-0.326-0.591
Chi-1/Chi-2 rotamer normality1-3.595-2.440-3.270
Backbone conformation10.1870.2190.092
Bond length RMS Z-score20.3510.3930.501
Bond angle RMS Z-score20.6580.6440.745
Total number of bumps31083248
Unsatisfied H-bond donors/acceptors3322942
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 residues35
Significantly deteriorated residues1
Changes of all residuesPlot

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