Optimised PDB entry 1u54



Structure
SpacegroupC 1 2 1
Cell dimensionsa: 200.384 Åb: 42.332 Åc: 70.848 Å
α: 90.00°β: 96.28°γ: 90.00°
Resolution2.80 Å

Experimental data
ReflectionsAll: 14697Test set: 684 (4.7%)
Resolution range35.69 Å2.80 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.22200.22900.25980.2618
R-free0.32200.33000.30710.3165
σR-free 0.01260.01170.0121
Z(R-free) -4.380.40-0.19

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-1.743-0.957-0.941
2nd generation packing quality1-0.6750.4090.335
Ramachandran plot appearance1-5.185-1.411-1.213
Chi-1/Chi-2 rotamer normality1-6.401-2.735-3.783
Backbone conformation1-0.812-0.305-0.411
Bond length RMS Z-score20.7820.4310.439
Bond angle RMS Z-score20.9560.7100.746
Total number of bumps3892068
Unsatisfied H-bond donors/acceptors3413032
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 residues2
Significantly deteriorated residues80
Changes of all residuesPlot

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