Optimised PDB entry 3s4s



Warnings!

Structure
SpacegroupP 1 21 1
Cell dimensionsa: 67.260 Åb: 137.290 Åc: 88.290 Å
α: 90.00°β: 106.64°γ: 90.00°
Resolution2.40 Å

Experimental data
ReflectionsAll: 60314Test set: 3011 (5.0%)
Resolution range46.98 Å2.39 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.25100.25220.23820.2375
R-free0.28600.28160.25780.2624
σR-free 0.00510.00470.0048
Z(R-free) 8.8610.839.46

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.2120.0780.055
2nd generation packing quality1-1.373-0.868-0.518
Ramachandran plot appearance1-2.647-0.518-0.615
Chi-1/Chi-2 rotamer normality1-4.257-3.390-3.213
Backbone conformation10.3560.5810.582
Bond length RMS Z-score20.3380.4620.492
Bond angle RMS Z-score20.6410.6900.721
Total number of bumps31664766
Unsatisfied H-bond donors/acceptors3696774
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 residues96
Significantly deteriorated residues3
Changes of all residuesPlot

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