Table 1.

Data Collection, Indexing, and Refinement Statistics for CmArsM with Bound Arsenic and SAH^a

Data Collection
diffraction source	APS 22-BM
wavelength (Å)	1.0
Detector	MARCCD225
space group	P4222
a, b, c (Å)	101.80, 101.80, 175.01
α, β, γ (deg)	90.0, 90.0, 90.0
resolution range (Å)	100−2.84 (2.94−2.84)
no. of unique reflections	22216 (2058)
completeness (%)	99.4 (95.7)
Redundancy	18.7 (15.2)
(I)/σ(I)	22.0 (2.8)
Rsymb (%)	11.9 (67.4)
Rr.i.m. c (%)	12.3 (69.5)
Rp.i.m. d (%)	2.8 (16.5)
Wilson B factor (Å2)	64.8
Refinemente
Rworkf (%)	21.5 (29.7)
Rfreef (%)	29.1 (38.5)
no. of atoms	5275
Macromolecules	5226
Ligands	2
protein residues	663
Waters	47
root-mean-square deviation for bonds (Å)	0.011
root-mean-square deviation for angles (deg)	1.67
Ramachandran favored (%)	80.9
Ramachandran allowed (%)	16.2
Ramachandran outliers (%)	1.9
average B factor (Å2)	63.40
Macromolecules	63.50
Ligands	64.80
Waters	47.80
PDB entry	6CX6

^aValues in parentheses are for the highest-resolution bin.

^bR_merge = Σ_hklΣ_i|I_i,hkl − I̅_hkl|/Σ_hklΣ_i|I_i,hkl|, where I_i,hkl is the observed intensity and I_hkl is the average intensity over symmetry equivalent measurements.

^cR_r.i.m. = Σ_hkl[N/(N − 1)]^1/2Σ_i|I_i,hkl − I̅_hkl|/Σ_hklΣ_i|I_i,hkl|.

^dR_p.i.m. = Σ_hkl[1/(N − 1)]^1/2Σ_i|I_i,hkl − I̅_hkl|/Σ_hklΣ_i|I_i,hkl|.

^eRefinement using REFMAC.

^fR_work = Σ_hkl||F_obs| − |F_cal||/Σ_hkl|F_obs|, where R_free is calculated for a random chosen 5% of reflections that were not used for structure refinement and Rwork is calculated for the remaining reflections.