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
R0.21600.21300.20790.1970
R-free0.27900.26500.24020.2300
σR-free 0.00310.00280.0027
Z(R-free) 6.9014.0712.93

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.557NA0.284
2nd generation packing quality1-0.473NA-0.321
Ramachandran plot appearance1-1.4800.0650.436
Chi-1/Chi-2 rotamer normality1-2.004-0.484-0.756
Backbone conformation10.7490.3190.913
Bond length RMS Z-score20.7560.7590.764
Bond angle RMS Z-score20.9450.8910.923
Total number of bumps32857790
Unsatisfied H-bond donors/acceptors3975764
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 residues154
Significantly deteriorated residues1
Changes of all residuesPlot

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