PDB entry 3bun



Structure
SpacegroupP 6
Cell dimensionsa: 122.851 Åb: 122.851 Åc: 55.537 Å
α: 90.00°β: 90.00°γ: 120.00°
Resolution2.00 Å

Experimental data
ReflectionsAll: 31328Test set: 2128 (6.8%)
Resolution range32.57 Å2.00 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.20100.20090.15970.1557
R-free0.24200.23430.20210.1861
σR-free 0.00510.00440.0040
Z(R-free) 1.59-2.140.45

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality10.0760.1720.252
2nd generation packing quality1-1.142-0.599-0.131
Ramachandran plot appearance1-0.6360.5550.547
Chi-1/Chi-2 rotamer normality1-2.089-1.159-0.059
Backbone conformation1-0.588-0.500-0.375
Bond length RMS Z-score20.5040.3960.368
Bond angle RMS Z-score20.6600.6700.622
Total number of bumps3775019
Unsatisfied H-bond donors/acceptors3231513
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 residues202
Significantly deteriorated residues0
Changes of all residuesPlot

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