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
R0.24100.28230.28870.2844
R-free0.30700.28440.32330.3253
σR-free 0.01440.01630.0164
Z(R-free) 3.781.420.98

Cross validation results
RR-freeDifferenceTest set size
Average0.27400.32680.0528435
σ-value0.00140.01140.012424

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-2.624-2.568-2.608
2nd generation packing quality1-3.525-3.472-3.467
Ramachandran plot appearance10.857-0.293-0.613
Chi-1/Chi-2 rotamer normality1-4.145-5.195-5.393
Backbone conformation1-0.154-0.560-0.403
Bond length RMS Z-score20.6330.4970.472
Bond angle RMS Z-score21.2270.8970.843
Total number of bumps31868988
Unsatisfied H-bond donors/acceptors3684950
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 residues15
Changes of all residuesPlot

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