Optimised PDB entry 3alq



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 74.470 Åb: 117.356 Åc: 246.835 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution3.00 Å

Experimental data
ReflectionsAll: 45875Test set: 4618 (10.1%)
Resolution range49.96 Å2.95 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.21300.22090.23880.2382
R-free0.28100.28450.25880.2631
σR-free 0.00420.00380.0039
Z(R-free) -4.627.325.82

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-1.447-1.153-1.170
2nd generation packing quality1-1.791-1.163-1.137
Ramachandran plot appearance1-3.431-1.672-1.721
Chi-1/Chi-2 rotamer normality1-4.682-4.407-3.859
Backbone conformation1-0.548-0.420-0.506
Bond length RMS Z-score20.1970.6000.635
Bond angle RMS Z-score20.4350.7930.849
Total number of bumps319040105
Unsatisfied H-bond donors/acceptors313998115
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 residues18
Significantly deteriorated residues34
Changes of all residuesPlot

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