PDB entry 4h1q



Structure
SpacegroupP 1 21 1
Cell dimensionsa: 44.140 Åb: 48.660 Åc: 67.920 Å
α: 90.00°β: 102.55°γ: 90.00°
Resolution1.59 Å

Experimental data
ReflectionsAll: 36921Test set: 1846 (5.0%)
Resolution range43.09 Å1.59 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.17000.17490.16290.1657
R-free0.21100.21060.20060.2037
σR-free 0.00350.00330.0034
R-free Z-score -0.63-1.97-1.82

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-1.972-1.995-1.947
2nd generation packing quality1-3.202-3.175-3.108
Ramachandran plot appearance1-0.266-0.222-0.069
Chi-1/Chi-2 rotamer normality1-0.3420.5521.324
Backbone conformation1-0.315-0.300-0.308
Bond length RMS Z-score20.3460.7590.762
Bond angle RMS Z-score20.6610.9090.926
Total number of bumps3423030
Unsatisfied H-bond donors/acceptors3263630
Full WHAT_CHECK reportsLink LinkLink

1 Higher is better
2 Should be lower than 1.000
3 Fewer is better

Electron density map validation
Real-space correlation coefficientReal-space R-factor
Significantly improved residues4535
Significantly deteriorated residues226
Changes of all residuesPlot Plot

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