Optimised PDB entry 4h3x



Structure
SpacegroupP 1 21 1
Cell dimensionsa: 40.110 Åb: 97.940 Åc: 46.080 Å
α: 90.00°β: 111.73°γ: 90.00°
Resolution1.76 Å

Experimental data
ReflectionsAll: 31953Test set: 1598 (5.0%)
Resolution range42.81 Å1.76 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.19600.19980.20120.2001
R-free0.25400.24850.23750.2366
σR-free 0.00620.00590.0059
Z(R-free) -0.851.251.17

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-2.032-2.025-1.970
2nd generation packing quality1-2.507-2.340-2.250
Ramachandran plot appearance1-0.3900.1770.075
Chi-1/Chi-2 rotamer normality1-1.534-1.274-0.780
Backbone conformation1-0.818-0.819-0.783
Bond length RMS Z-score20.3420.8210.827
Bond angle RMS Z-score20.6360.9240.914
Total number of bumps3241310
Unsatisfied H-bond donors/acceptors3262432
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 residues4
Significantly deteriorated residues6
Changes of all residuesPlot

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