TABLE 1.

Data collection and refinement statistics

	ASC	Reduced ASC	D144N ASC
Data collection statistics
Resolution rangea (Å)	41.41–2.21 (2.29–2.21)	41.37–2.32 (2.40–2.32)	85.01–2.59 (2.68–2.59)
Space group	P212121	P212121	P61
Unit cell
a, Å	37.7	37.6	105.3
b, Å	84.6	83.8	105.3
c, Å	142.5	142.7	235.4
α, °	90	90	90
β, °	90	90	90
γ, °	90	90	120
Total reflectionsa	166,023 (15,823)	73,154 (7344)	264,923 (26,696)
Unique reflectionsa	23,611 (2286)	20,028 (1992)	45,769 (4610)
Completenessa (%)	99.86 (99.87)	98.45 (100.00)	99.97 (99.85)
Multiplicitya	7.0 (6.9)	3.6 (3.7)	5.8 (5.8)
Mean I/σ(I)a	12.67 (1.31)	9.11 (1.45)	15.60 (1.66)
Rmergea,b	0.1275 (1.477)	0.118 (0.8846)	0.1212 (1.209)
Refinement statistics
Rworka,c (%)	18.44 (30.68)	18.70 (26.78)	16.94 (28.38)
Rfreea,d (%)	24.96 (38.85)	25.89 (30.43)	22.80 (32.22)
Number of non-hydrogen atoms	3333	3260	6575
Macromolecules	3191	3191	6530
Ligands	15	9	16
Water	127	60	29
Protein residues	366	366	749
r.m.s.e deviation from ideality
Bond length (Å)	0.01	0.011	0.012
Bond angles (°)	1.4	1.37	1.45
Ramachandran plotf (%)
Favored	96.2	95.6	92.1
Allowed	3.2	3.5	5.3
Outliers	0.6	0.9	2.6
Average B-factor	57.6	64.5	57.7
Macromolecules	58	64.8	57.8
Ligands	54.7	46.7	38.2
Solvent	48.3	53.7	44.6
PDB ID	4YOQ	4YPH	4YPR

^a Values in parenthesis refer to the highest resolution shell.

^b R_merge = Σ|I − 〈I〉 |/Σ〈I〉; where I is the observed intensity.

^c R_work = Σ|F_o − F_c |/Σ|F_o|; where F_o and F_c are the observed and calculated structure factor amplitudes, respectively.

^d R_free was calculated based on 5% data randomly selected and omitted throughout structure refinement (32).

^e r.m.s., root mean square.

^f Calculated using MOLPROBITY (33).