Optimised PDB entry 4ah2



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 57.644 Åb: 65.616 Åc: 131.331 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution2.36 Å

Experimental data
ReflectionsAll: 21133Test set: 1057 (5.0%)
Resolution range32.83 Å2.36 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.19140.19470.18530.1866
R-free0.24020.23760.23270.2365
σR-free 0.00730.00720.0073
Z(R-free) 2.421.431.12

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.3290.2550.160
2nd generation packing quality1-0.794-0.896-0.723
Ramachandran plot appearance1-0.430-0.440-0.332
Chi-1/Chi-2 rotamer normality1-2.057-1.501-1.500
Backbone conformation11.1341.2171.156
Bond length RMS Z-score20.3790.4740.581
Bond angle RMS Z-score20.5580.7010.713
Total number of bumps3471621
Unsatisfied H-bond donors/acceptors3935
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 residues1
Significantly deteriorated residues0
Changes of all residuesPlot

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