Table 1.

Data Collection and Refinement Statistics for sMAT in the apo form and ligand-bound forms

	sMAT	sMAT+AdoMet	sMAT+AdoMet	sMAT+AdoEth
Added in crystallization	---	SAM	ADP, Met	ADP, Eth
Modeled in structure	PPi	AdoMet, PPi	AdoMet, PPi	AdoEth, PPi
Data collection
Resolution range (Å)	50-2.21	50-2.19	50-2.39	50-2.49
Wavelength (Å)	0.98	0.98	0.98	0.98
Space group	P6522	P6522	P6522	P6522
a, b, c (Å)	151.3, 151.3, 221.2	151.6, 151.6, 226.1	150.1, 150.1, 222.6	151.6, 151.6, 226.1
No. of molecules per asymmetric unit	2	2	2	2
Measured reflections	1,478,624	1,541,606	1,854,076	1,101,136
Unique reflections	74,368	78,995	59,745	53,034
R merge	0.118 (0.909)	0.142 (0.918)	0.165 (0.606)	0.184 (0.225)
Completeness	99.61 (96.38)	99.75 (97.50)	100.0 (100.0)	98.31 (82.97)
Redundancy	19.9 (9.2)	19.5 (14.3)	26.0 (22.2)	20.7 (21.0)
Mean I/sigma	14.55 (1.41)	14.94 (3.08)	27.01 (5.14)	11.94 (3.85)
Refinement
Rcryst/Rfreea	0.1990/0.2201	0.1639/0.1888	0.1710/0.1978	0.1595/0.1843
No. of protein atoms	6301	6,356	6,396	6,410
No. of ligand atoms	---	48	43	44
No. of solvent atoms	304	707	596	589
Average B factor (Å2)
Protein	38.20	31.6	37.5	40.1
Ligands	---	28.7	30.3	38.2
Ligands RSCCb	---	0.93	0.98	0.96
RMSD from ideal
Bond length (Å)	0.002	0.007	0.006	0.007
Bond angles (deg)	0.69	1.33	0.70	0.97
Ramachandran plot (%)
Favored regions	99	98	98	99
Outliers	0.25	0.12	0.12	0
PDB ID	4HPV	4L7I	4K0B	4L2Z

Values in parentheses are for the highest resolution shell.

^aR_free was calculated as R_cryst using 5.0% of randomly selected unique reflections (in thin resolution shells) that were omitted from the structure refinement.

^bRSCC is the real-space correlation to electron density calculated by Phenix.