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. 2014 Jan 30;9(1):e87350. doi: 10.1371/journal.pone.0087350

Table 1. Data collection and refinement statistics.

AT-ωTA
Wavelength (Å) 0.9793
Resolution range (Å) 41.64–1.63 (1.688–1.63)
Space group C2221
Unit cell parameters a = 105.67
b = 135.31
c = 116.41
α = β = γ = 90.0
Total reflections 770992 (76595)
Unique reflections 103737 (10302)
Multiplicity 7.4 (7.4)
Completeness (%) 99.98 (99.98)
Mean I/sigma(I) 19.47 (2.99)
Wilson B-factor 13.12
R-merge 0.08836 (0.7191)
R-meas 0.09502 (0.0190)
CC1/2 0.999 (0.812)
CC* 1 (0.947)
R-work 0.1386 (0.1921)
R-free 0.1668 (0.2261)
No. of non-hydrogen atoms 6303
macromolecules 5136
ligands 61
water 1106
Protein residues 650
RMS(bonds) 0.007
RMS(angles) 1.09
Ramachandran favored (%) 98
Ramachandran outliers (%) 0.46
Clash score 4.75
Average B-factor 19.4
macromolecules 16.3
ligands 21
solvent 33.7

Values in parentheses are for the highest resolution shell.