Optimised PDB entry 1aqd



Structure
SpacegroupC 1 2 1
Cell dimensionsa: 134.514 Åb: 134.320 Åc: 131.232 Å
α: 90.00°β: 104.82°γ: 90.00°
Resolution2.45 Å

Experimental data
ReflectionsAll: 73533Test set: 7434 (10.1%)
Resolution range19.75 Å2.45 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.21600.21320.20760.1961
R-free0.27900.26510.23950.2277
σR-free 0.00310.00280.0026
Z(R-free) 6.9714.1813.85

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.393NA0.191
2nd generation packing quality1-0.561NA-0.425
Ramachandran plot appearance1-1.4300.4750.753
Chi-1/Chi-2 rotamer normality1-3.085-1.341-1.387
Backbone conformation10.5120.0920.695
Bond length RMS Z-score20.7560.7100.702
Bond angle RMS Z-score20.9450.8770.882
Total number of bumps32715272
Unsatisfied H-bond donors/acceptors3965972
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 residues175
Significantly deteriorated residues2
Changes of all residuesPlot

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