Table 1.

Data Collection and Refinement Statistics

Unit Cell
Space group	P21
a, b, c (Å)	90.6, 195, 101.4
α, β, γ (deg)	90, 106.2, 90
Data Collection
Wavelength (Å)	0.979
Resolution (Å)	97.3 – 2.6 (2.7 – 2.6)
Total/unique no. of reflections	197,549/99,760
R merge a,b	0.093 (0.479)
R pim a,c	0.032 (0.096)
CC1/2a,d	0.983 (0.474)
I/σ(I) a	18.7 (9.4)
Redundancya	2.0 (2.0)
Completeness (%)a	98.9 (95.8)
Refinement
No. of reflections used in refinement/test set	99,684 (9,635)
R work e	0.208 (0.274)
R free f	0.243 (0.311)
No. of protein chains	8
No. of non-hydrogen atoms	22,284
Average B factor (Å2)	49.3
macromolecules	49.3
ligands	55.7
RMSD from ideal geometry
bonds (Å)	0.006
angles (deg)	1.16
Ramachandran plot (%)g
favored	95.6
allowed	3.8
outliers	0.5
PDB entry	8D7F

^aValues in parentheses refer to the highest-resolution shell of the data.

^bR_merge = ∑|I_h − ⟨I_h⟩|/∑⟨I_h⟩; I_h = intensity measure for reflection h; ⟨I_h⟩ = average intensity for reflection h calculated from replicate data.

^cR_pim = ∑(1/(n − 1)^1/2∑|I_h − ⟨I_h⟩|/∑⟨I_h⟩; n = number of observations (redundancy).

^d${\text{CC}}_{1/2}={\sigma }_{\tau }^2/\left({\sigma }_{\tau }^2+{\sigma }_{\epsilon }^2\right)$ where ${\sigma }_{\tau }^2$ is the true measurement error variance and ${\sigma }_{\epsilon }^2$ is the independent measurement error variance.

^eR_work = ∑||F_o| − |F_c||/∑|F_o| for reflections contained in the working set. |F_o| and |F_c| are the observed and calculated structure factor amplitudes, respectively.

^fR_free = ∑||F_o| − |F_c||/∑|F_o| for reflections contained in the test set held aside during refinement.

^gAssessed by MolProbity.