Table 1.

Diffraction Data, Phasing Statistics, and Model Refinement

	SeMet Combined Dataset 1a		SeMet Combined Dataset 2b		Nativec
Space group	P6122		P6122		P6122
Cell dimensions
a, b, c (Å)	119.27, 119.27, 551.68		119.39, 119.39, 551.86		119.34, 119.34, 551.98
α, β, γ (°)	90, 90, 120		90, 90, 120		90, 90, 120
Mosaicity (°)	0.44		0.46		0.49
	overall	highest shell	overall	highest shell	overall	highest shell
Wavelength (Å)	0.97918		0.97918		0.97918
Beam/detector	24-ID-C	Pilatus 6M-F	24-ID-C	Pilatus 6M-F	24-ID-E	Eiger 16M
Observations	3,925,944	104,010	5,907,898	227,087	770,154	50,223
Unique reflections	69,991	4,232	68,911	2,776	48,607	4,315
Resolution (Å)	62.66–2.64	2.7–2.64	68.72–2.59	2.65–2.59	96.79–2.99	3.09–2.99
Rmerged	0.414	6.203	0.251	1.655	0.326	2.76
Rmease	0.418	6.334	0.253	1.666	0.336	2.89
Rpimf	0.058	1.27	0.027	0.18	0.083	0.83
I/σ(I)	12.5	1.1	22.9	5.6	9.6	1.1
CC1/2	0.994	0.251	0.998	0.646	0.983	0.224
Completeness	99.7	95.6	93.7	60.5	100	99.9
Multiplicity	56.1	24.6	85.7	81.8	15.8	11.6
Refinement			PDB: ID 6MO6			PDB: ID 6MP5
Rwork/Rfree			0.187/0.245			0.208/0.264
No. of atoms
Overall			13,533			13,260
Protein			13,040			13,020
Ligands			216			212
Waters			277			28
RMSD from ideality
Bonds (Å)			0.004			0.003
Angles (°)			0.98			0.605
B factors (Å2)
Mean			39.6			69.2
Protein			39.7			69.4
Ligands			33.9			61.1
Waters			35.8			54.1

^aSeMet combined dataset 1 was produced by combining datasets collected with two crystals of SeMet-substituted enzyme, crystal A and crystal B, at a detector distance of 400 and 440 mm, respectively. Crystal A was grown using the condition 20% glycerol, 7.8% PEG 4K, 0.1 M sodium acetate trihydrate pH 4.6, 0.32 M ammonium acetate, 0.1% DHPC, 0.31 mM DCQ, and 10 mM N-ethylmaleimide. Crystal B was grown using the condition 20% glycerol, 8.2% PEG 4K, 0.1 M sodium acetate trihydrate pH 4.6, 0.32 M ammonium acetate, 0.1% DHPC, 0.31 mM DCQ, and 10 mM thiosulfate pentahydrate.

^bSeMet combined dataset 2 was produced by combining two datasets collected from different positions within with crystal B.

^cNative dataset was collected at a detector distance of 500 mm from a single crystal of native enzyme grown in 10% glycerol, 14% PEG 4K, 0.1 M sodium acetate trihydrate pH 4.6, 0.5 M ammonium acetate, and 0.1% DHPC.

^dR_merge = Σ_hklΣ_i|I_hk,i − 〈I_hkl〉|/Σ_hkl〈I_hkl〉.

^eR_meas = Σ_hkl[N/(−1)]^½ Σ_i|I_i(hkl) − 〈I(hkl)〉|/Σ_hkl Σ_i I_i(hkl).

^fR_p.i.m. = Σ_hkl[1/(−1)]^½ Σ_i|I_i(hkl) − 〈I(hkl)〉|/Σ_hkl Σ_i I_i(hkl).