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 conservative optimisationAfter full optimisation
R0.25100.25220.23880.2383
R-free0.28600.28140.25730.2569
σR-free 0.00510.00470.0047
Z(R-free) 8.9011.0911.04

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-0.0830.1910.124
2nd generation packing quality1-1.353-0.899-0.975
Ramachandran plot appearance1-2.370-0.712-0.706
Chi-1/Chi-2 rotamer normality1-2.946-2.628-2.680
Backbone conformation10.8390.8260.805
Bond length RMS Z-score20.3380.4540.492
Bond angle RMS Z-score20.6410.6550.680
Total number of bumps316897107
Unsatisfied H-bond donors/acceptors3717865
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 residues97
Significantly deteriorated residues5
Changes of all residuesPlot

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