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. 2011 Apr 20;67(Pt 5):536–540. doi: 10.1107/S174430911100786X

Table 1. Data-collection and refinement statistics.

Values in parentheses are for the highest resolution shell.

Beamline ID23-2, ESRF
Wavelength () 0.873
Resolution () 80.02.85 (2.922.85)
Space group P1
Unit-cell parameters (, ) a = 61.91, b = 62.15, c = 81.26, = 78.6, = 86.2, = 59.9
Molecules per asymmetric unit 12
Unique reflections 156571 (9573)
Completeness (%) 92.9 (83.7)
R meas 0.138 (0.351)
R merge 0.128 (0.323)
Multiplicity 7.03 (6.43)
I/(I) 14.22 (5.60)
R work §/R free 0.207/0.250
R.m.s.d. bonds () 0.010
R.m.s.d. angles () 1.055
Atoms (non-H) 6563
Solvent molecules 71
Ramachandran plot (from MolProbity)
Outliers (%) 0
Favoured (%) 92.9
Rotamer outliers (%) 0.4
PDB code 3qhs

R meas = Inline graphic Inline graphic.

R merge = Inline graphic Inline graphic.

§

R cryst = Inline graphic Inline graphic.

R free is the cross-validation R factor computed for a test set of reflections (5%) which were omitted in the refinement process.