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
R0.24100.27920.27920.2677
R-free0.30700.29220.29220.3570
σR-free 0.0135NA0.0165
Z(R-free) 3.17NA-2.17

Cross validation results
RR-freeDifferenceTest set size
Average0.26790.32770.0598435
σ-value0.00320.01740.020016

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-2.624-2.774-2.400
2nd generation packing quality1-3.512-3.537-3.133
Ramachandran plot appearance10.8760.876-0.547
Chi-1/Chi-2 rotamer normality1-6.166-6.223-7.294
Backbone conformation1-0.664-0.676-0.493
Bond length RMS Z-score20.6330.6330.606
Bond angle RMS Z-score21.2271.2280.892
Total number of bumps318618678
Unsatisfied H-bond donors/acceptors3666643
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 residues22
Significantly deteriorated residues3
Changes of all residuesPlot

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