Table 1.

X-ray data collection and refinement

	Native	SeMet
Data collection
Wavelength, Å	0.97949	0.97934
Space group	C2221	P21
a, b, c, Å/α, Å/β, Å/γ; °	58.9, 95.2, 70.8	53.3, 67.4, 58.8, 90.0, 94.5, 90.0
Resolution, Å	2.04	2.90
Unique reflections	12,868	17,136
Redundancy	3.5	1.9
Completeness, %	99.4 (97.2)	95.3 (71.7)
I/σ	17.6 (4.1)	15.8 (2.0)
Rsym, %*	6.4 (27.6)	4.4 (28.2)
Phasing
Phasing power		1.65
Figure of merit (acentric/centric)		0.31/0.10
Refinement
Resolution range, Å	35.4–2.04	35.0–2.90
R-factor/Rfree†	0.192/0.227	0.235/0.278
Bond length deviation, Å	0.007	0.010
Bond angle deviation, °	0.9	1.2
Average B factor, Å2	29.8	91.0
Minimum B factor, Å2	16.4	57.7
Maximum B factor, Å2	65.0	193.3
Ramachandran plot, %
Preferred region (outlier)	100.0 (0)	92.3 (0)

If not indicated otherwise, values in parentheses are for a high-resolution bin of 1/10 of total volume.

*, where I_i(h) is the ith measurement and 〈I(h)〉 is the mean of all measurements of I(h) for Miller indices h.

^†. R_free is obtained for a test set of reflections (7.5% and10% for native and SAD, respectively).