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
R0.25100.25180.23760.2371
R-free0.28600.28170.25750.2612
σR-free 0.00510.00470.0048
Z(R-free) 8.7510.729.58

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.0940.1430.123
2nd generation packing quality1-1.314-0.704-0.467
Ramachandran plot appearance1-2.362-0.306-0.406
Chi-1/Chi-2 rotamer normality1-4.243-3.416-3.356
Backbone conformation10.8771.0791.016
Bond length RMS Z-score20.3380.4580.491
Bond angle RMS Z-score20.6410.6830.723
Total number of bumps31664764
Unsatisfied H-bond donors/acceptors3707172
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 residues101
Significantly deteriorated residues3
Changes of all residuesPlot

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