TABLE 2.

Data collection and refinement statistics for the MAD experiment

Statistic	Value(s)a
Space group	P212121; P212121; P212121
Wavelength (λ) (Å)	1.074800; 1.039990; 1.074853
Resolution range (Å)	50-2.1; 50-2.1; 50-1.6
No. of unique reflections	42,574; 42,686; 93,213
% Rmergeb(overall/last shell)	6.7/34.9; 7.4/37.7; 6.0/41.0
Resolution range	50-1.6
Cell dimensions	a = 83.11, b = 89.79, c = 95.68, α = 90, β = 90, γ = 90
No. of reflections (working/test)	88,260/2,757
Map correlation coefficientc	0.7
No. of protein residues	750
No. of water molecules	540
No. of molecules in asymmetric unit	4
R-factord/Rfree	0.235/0.260
B-factor average
Protein	30.94
Solvent	39.36
RMSD from ideality
Bonds (Å)	0.0048
Angles (°)	1.2613
Ramachandran plot (% in allowed region)	93

^aValues for the space group, wavelength, resolution range, number of unique reflections, and R_merge are given in three distinct groups: peak, high-energy remote, and native, respectively.

^bR_merge=∑|I_h−〈I_h〉|/∑I_h, where I_h is the mean of the measurements for a single hkl.

^c (26).

^d.