Optimised PDB entry 4g83



Warnings!

Structure
SpacegroupP 21 21 21
Cell dimensionsa: 141.717 Åb: 96.345 Åc: 34.348 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution4.00 Å

Experimental data
ReflectionsAll: 4350Test set: 0 (0.0%)
Resolution range45.61 Å4.00 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.24100.27960.27960.2781
R-free0.30700.29240.29240.3630
σR-free 0.0135NA0.0168
Z(R-free) 3.19NA-1.74

Cross validation results
RR-freeDifferenceTest set size
Average0.26620.32810.0619435
σ-value0.00460.01970.022816

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-2.346-2.496-2.228
2nd generation packing quality1-3.525-3.552-3.567
Ramachandran plot appearance1-2.343-2.344-2.602
Chi-1/Chi-2 rotamer normality1-4.547-4.570-5.467
Backbone conformation1-1.369-1.370-1.530
Bond length RMS Z-score20.6330.6330.564
Bond angle RMS Z-score21.2271.2280.918
Total number of bumps318618690
Unsatisfied H-bond donors/acceptors306856
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 residues12
Significantly deteriorated residues6
Changes of all residuesPlot

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