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. 2011 Nov 25;67(Pt 12):1498–1500. doi: 10.1107/S1744309111038449

Table 1. X-ray data-collection and refinement statistics.

Values in parentheses are for the highest resolution bin.

Space group C2221
Unit-cell parameters (Å, °) a = 36.514, b = 146.685, c = 162.159, α = β = γ = 90.0
Wavelength (Å) 1.54178
Temperature (K) 100
Resolution (Å) 25–1.5 (1.6–1.5)
Unique reflections 70692 (12550)
Observed reflections 434755 (49823)
Rint 0.0446 (0.1495)
Average multiplicity 6.2 (4.0)
I/σ(I)〉 24.7 (24.7)
Completeness (%) 99.6 (98.5)
R/Rfree 0.143 (0.198)/0.178 (0.251)
No. of protein atoms 3286
No. of water molecules 561
No. of other atoms 133
R.m.s.d. from ideal bond lengths (Å) 0.029
R.m.s.d. from ideal bond angles (°) 2.422
Wilson B factor (Å2) 12.5
Average B factor for protein atoms (Å2) 11.9
Average B factor for water molecules (Å2) 27.5
Ramachandran plot statistics§ (%)
 Allowed 99.8
 Favored 95.1
 Outliers 1 [Asn153, chain B]

R int = Inline graphic Inline graphic, where I i(hkl) is the intensity of an individual reflection and 〈I(hkl)〉 is the mean intensity of a group of equivalents; the sums are calculated over all reflections with more than one equivalent measured.

Engh & Huber (1991).

§

Chen et al. (2010).