Table 2 Crystallographic data, including experimental conditions, unit cell dimensions, data collection, and refinement conditions

From: Insight into mode-of-action and structural determinants of the compstatin family of clinical complement inhibitors

Dataset

C3b-Cp40

Wavelength (Å)

0.9677

Resolution rangea (Å)

47.8–2.0 (2.07–2.0)

Space group

P 1 21 1

Unit cell (a, b, c, α, β, γ)

101.5 90.5 140.1 90 108.8 90

Unique reflections

159,011 (15,635)

Completeness (%)

98.1 (97.0)

Mean I/sigma(I)

9.4 (0.94)

Wilson B-factor (Å2)

38.8

R-merge

0.094

R-meas

0.108

R-pim

0.052

R-work

0.191 (0.355)

R-free

0.223 (0.364)

Number of non-hydrogen atoms

13,423

macromolecules

12,409

ligands

83

water

931

Protein residues

1,570

RMS bonds (Å)

0.007

RMS angles (°)

0.93

Ramachandran favored (%)

97.6

Ramachandran allowed (%)

22

Ramachandran outliers (%)

0.3

Clash score

6.0

Average B-factor (Å2)

58.1

macromolecules

58.4

ligands

72.1

solvent

52.6

  1. aNumbers in parentheses are statistics corresponding to the highest resolution shell.
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