Optimised 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 re-refinementAfter re-refinement and rebuilding
R0.20270.21580.21580.2263
R-free0.24340.25210.25210.2831
σR-free 0.0047NA0.0052
Z(R-free) 1.47NA-2.21

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.0650.066-0.297
2nd generation packing quality1-1.225-1.225-1.343
Ramachandran plot appearance1-1.537-1.551-2.468
Chi-1/Chi-2 rotamer normality1-5.444-5.446-5.123
Backbone conformation1-0.842-0.838-1.421
Bond length RMS Z-score20.2510.2510.511
Bond angle RMS Z-score20.5060.5060.736
Total number of bumps3260260129
Unsatisfied H-bond donors/acceptors3216216224
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 residues178
Significantly deteriorated residues49
Changes of all residuesPlot

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