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. 2013 Aug 17;69(Pt 9):1780–1788. doi: 10.1107/S0907444913014418

Table 1. Data-processing, scaling and refinement statistics.

Values in parentheses are for the highest resolution shell.

Space group P3221
Unit-cell parameters () a = b = 85.94, c = 85.29
Resolution () 74.432.80 (2.952.80)
Wavelength () 0.9795
Observed reflections 253576
Unique reflections 13538
Multiplicity 5.8 (6.0)
Completeness (%) 99.8 (100)
R meas † (%) 7.6 (66.9)
R p.i.m. ‡ (%) 3.2 (27.2)
I/(I) 5.7 (1.3)
Wilson B (2) 95.2
Matthews coefficient (3Da1) 4.92
Solvent content (%) 75.04
No. of protein residues/atoms 166/1294
No. of water molecules 16
R work § (%) 20.65
R free (%) 23.57
R.m.s.d., bond lengths ()/angles () 0.007/1.073
Average isotropic thermal parameters (2)
Main chain 67.71
Side chain 69.84
Water molecules 66.69
Ramachandran outliers (%) 1.8
MolProbity clashscore 9.48
†

R meas is defined as Inline graphic Inline graphic.

‡

R p.i.m. is defined as Inline graphic Inline graphic.

§

R work is defined as Inline graphic Inline graphic.

R free is calculated as R work but using 5% of the data that were excluded from refinement.