Table 4. X-ray Diffraction Data Collection and Refinement^a.

	D779W	D779Y	D778Y
space group	C2	C2	C2
unit cell parameters	a = 166.9 Å	a = 167.1 Å	a = 166.1 Å
	b = 195.3 Å	b = 196.0 Å	b = 195.1 Å
	c = 108.8 Å	c = 108.7 Å	c = 108.4 Å
	β = 121.6°	β = 121.4°	β = 121.5°
wavelength (Å)	1.000	1.000	1.000
diffraction resolution (Å)	32.0–2.20 (2.32–2.20)	32.0–2.30 (2.42–2.30)	46.9–2.30 (2.42–2.30)
no. of observations	549668	490658	485882
no. of unique reflections	149604	130815	130019
Rmerge(I)	0.106 (0.464)	0.103 (0.515)	0.095 (0.524)
Rmeas(I)	0.124 (0.556)	0.120 (0.602)	0.112 (0.612)
Rpim(I)	0.063 (0.302)	0.061 (0.310)	0.058 (0.314)
mean I/σ	6.8 (2.1)	8.1 (2.2)	10.0 (2.5)
completeness (%)	99.9 (99.3)	99.3 (98.8)	99.9 (100)
multiplicity	3.7 (3.3)	3.8 (3.6)	3.7 (3.8)
no. of protein chains	2	2	2
no. of protein residues	1943	1943	1941
no. of protein atoms	14390	14386	14490
no. of FAD atoms	106	106	106
no. of water molecules	531	296	419
no. of sulfate ions	6	6	8
no. of glycerol molecules	4	3	4
Rcryst	0.208	0.216	0.195
Rfreeb	0.241	0.251	0.235
root-mean-square deviation for bond lengths (Å)	0.008	0.008	0.009
root-mean-square deviation for bond angles (deg)	1.102	1.107	1.106
Ramachandran plotc
favored (%)	98.8	98.1	98.1
outliers (no. of residues)	2	2	0
average B factors (Å2)
protein	31.5	38.9	34.5
FAD	20.0	29.3	25.2
water	28.5	31.8	30.4
sulfate	61.4	67.6	74.3
glycerol	36.5	47.3	45.3
coordinate error (Å)d	0.27	0.31	0.28
PDB entry	4Q71	4Q72	4Q73

^aValues for the outer resolution shell of data are given in parentheses.

^bA 5% random test set. A common set was used for refinement of all structures.

^cThe Ramachandran plot was generated with RAMPAGE.⁴⁶

^dMaximum likelihood-based coordinate error estimate reported by PHENIX.