Optimised PDB entry 3it8



Structure
SpacegroupP 1 21 1
Cell dimensionsa: 101.656 Åb: 170.295 Åc: 122.002 Å
α: 90.00°β: 92.04°γ: 90.00°
Resolution2.80 Å

Experimental data
ReflectionsAll: 98697Test set: 4965 (5.0%)
Resolution range38.78 Å2.80 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.23600.24110.20870.2032
R-free0.26600.26930.23030.2276
σR-free 0.00380.00330.0032
Z(R-free) 5.266.095.06

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-1.109-1.002-1.076
2nd generation packing quality1-1.865-1.598-1.565
Ramachandran plot appearance1-3.263-2.329-2.217
Chi-1/Chi-2 rotamer normality1-2.253-2.088-2.132
Backbone conformation1-1.833-1.728-1.716
Bond length RMS Z-score20.3380.5130.628
Bond angle RMS Z-score20.6880.8010.971
Total number of bumps3629120200
Unsatisfied H-bond donors/acceptors3334299207
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 residues628
Significantly deteriorated residues17
Changes of all residuesPlot

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