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
R0.23900.24580.24580.2817
R-free0.29500.30320.30320.3460
σR-free 0.0104NA0.0118
Z(R-free) -0.79NA-0.68

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-1.122-1.120-1.031
2nd generation packing quality1-2.820-2.819-2.616
Ramachandran plot appearance1-4.484-4.486-4.077
Chi-1/Chi-2 rotamer normality1-3.675-3.678-4.952
Backbone conformation1-0.628-0.614-0.916
Bond length RMS Z-score20.2850.2860.529
Bond angle RMS Z-score20.4300.4310.791
Total number of bumps3185185137
Unsatisfied H-bond donors/acceptors3929377
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 residues36
Significantly deteriorated residues60
Changes of all residuesPlot

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