Table 2.

X-ray diffraction data collection and processing. Values for the outer shell are given in parentheses.

Diffraction Source	APS 21 ID-F	APS 21 ID-F
Wavelength (Å)	0.97872	0.97872
Temperature (K)	100	100
Detector	MAR 225 CCD	MAR 225 CCD
Crystal-detector distance (mm)	550	500
Rotation range per image (°)	1	0.5
Total rotation range (°)	720	720
Exposure time per image (s)	1	0.5
Space group	P3x21	P4x212
a, b, c (Å)	135.0, 135.0, 276.7	110.9, 110.9, 351.8
α, β, γ (°)	90, 90, 120	90, 90, 90
Mosaicity (°)	0.4	0.5
Resolution range (Å)	50—3.3	50—2.8
Total No. of reflections	3,916,456	555,523
No. of unique reflections	38,921	44,804
Completeness (%)	99.7 (95.9)	99.6 (98.8)
Redundancy	39.7 (20.5)	12.4 (6.2)
〈 I/σ(I)〉	30.2 (1.4)	11.4 (0.9)
R r.i.m.	0.024 (0.50.4)	0.060 (0.69)
Overall B factor from Wilson plot (Å2)	121	51