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
R0.23900.24570.24570.2797
R-free0.29500.30250.30250.3347
σR-free 0.0103NA0.0114
Z(R-free) -0.75NA0.08

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-1.122-1.120-1.063
2nd generation packing quality1-2.820-2.819-2.594
Ramachandran plot appearance1-4.484-4.486-4.048
Chi-1/Chi-2 rotamer normality1-3.675-3.678-5.341
Backbone conformation1-0.628-0.614-0.688
Bond length RMS Z-score20.2850.2860.529
Bond angle RMS Z-score20.4300.4310.776
Total number of bumps3185185140
Unsatisfied H-bond donors/acceptors3929388
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 residues32
Significantly deteriorated residues53
Changes of all residuesPlot

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