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. 2017 Jun 19;114(27):7013–7018. doi: 10.1073/pnas.1617280114

Table S2.

Data collection and refinement statistics

Space group P 21
Unit cell parameters
 a, b, c, Å 48.783, 43.244, 61.234
 α, β, γ, ° 90, 111.52, 90
Resolution range, Å 45.38–1.55 (1.58–1.55)*
Rmerge, % 5.3 (49.9)
CC1/2, % 99.9 (76.7)
<I/σ(I)> 14.0 (2.1)
No. of reflections 113,930 (5,098)
No. of unique reflections 34,495 (1,686)
Multiplicity 3.3 (3.0)
Completeness, % 99.4 (99.0)
Rwork/Rfree, % 15.68/18.77
rmsd from ideal
 Bond lengths, Å 0.006
 Bond angles, ° 1.269
Average isotropic B factors, Å2
 Main chain 13.03
 Side chain 17.81
 Water molecules 28.98
 Ligands: BME, PGE, P6G 35.84
Ramachandran plot, %
 Residues in favored regions 98.7
 Residues in allowed regions 1.3
 Outliers 0.0
Rotamer outliers 1.0
*

Values in parentheses are for the highest-resolution shell.

Rfree is calculated using a random 5% of data excluded from the refinement.

Ramachandran and rotamer analysis was carried out using Molprobity.