Optimised PDB entry 3tgs



Structure
SpacegroupC 2 2 21
Cell dimensionsa: 66.960 Åb: 126.000 Åc: 191.480 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution2.70 Å

Experimental data
ReflectionsAll: 17106Test set: 855 (5.0%)
Resolution range44.84 Å2.67 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.23900.24580.24580.2830
R-free0.29500.30320.30320.3341
σR-free 0.0104NA0.0114
Z(R-free) -0.79NA0.48

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-1.122-1.120-1.019
2nd generation packing quality1-2.820-2.819-2.477
Ramachandran plot appearance1-4.484-4.486-3.923
Chi-1/Chi-2 rotamer normality1-3.675-3.678-5.292
Backbone conformation1-0.628-0.614-0.892
Bond length RMS Z-score20.2850.2860.528
Bond angle RMS Z-score20.4300.4310.758
Total number of bumps3179179101
Unsatisfied H-bond donors/acceptors3929383
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 residues35
Significantly deteriorated residues62
Changes of all residuesPlot

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