PDB entry 4cej



Structure
SpacegroupP 1 21 1
Cell dimensionsa: 77.437 Åb: 152.941 Åc: 125.244 Å
α: 90.00°β: 94.30°γ: 90.00°
Resolution3.00 Å

Experimental data
ReflectionsAll: 57977Test set: 2924 (5.0%)
Resolution range35.55 Å3.00 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.20270.21740.21740.2135
R-free0.24340.25340.25340.2861
σR-free 0.0047NA0.0053
Z(R-free) 1.60NA-5.64

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality10.0680.069-0.574
2nd generation packing quality1-1.041-1.043-1.562
Ramachandran plot appearance1-0.848-0.861-3.364
Chi-1/Chi-2 rotamer normality1-3.609-3.610-4.245
Backbone conformation10.1610.158-0.414
Bond length RMS Z-score20.2510.2510.588
Bond angle RMS Z-score20.5060.5060.779
Total number of bumps3261261439
Unsatisfied H-bond donors/acceptors3230229215
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 residues409
Significantly deteriorated residues28
Changes of all residuesPlot

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