Table 1.

Data collection, structural, and refinement statistics

	Form I		Form II
Unit cell dimensions
a, b, c, Å	113.54, 49.7, 111.53		113.24, 48.88, 221.30
α, β, γ, °	90.0, 103.91, 90.0		90.0, 103.26, 90.0
Resolution	35.0–2.5 Å	2.59–2.5 Å	35.0–1.9 Å	1.97–1.90 Å
Rmerge, %*	0.065	0.243	0.09	0.277
Completeness, %	94.2	61.3	94.2	83.9
>3σI	77.0	24.5	66.8	21.9
Number of reflections	20,013	1,292	87,961	7,801
Average redundancy	3.8	1.7	2.6	1.5
Refinement, Form II
Number of reflections	82,895
Rcryst,†%	0.223 (0.332)‡
Rfree,†%	0.248 (0.337)‡
Average B, Å2	46.7
rms deviations from ideal
Bond lengths, Å	0.014
Bond angles, °	1.47
% in most favored region§	93.0
% in additional allowed regions§	6.7

^*R_merge = Σ_hΣ_i|I_i(h) − 〈I(h〉)|/Σ_hΣ_iI_i(h), where I_i(h) is the ith measurement, and 〈I(h)〉 is the weighted mean of all measurements of I(h). 

^†R_cryst and R_free = Σ_h||F(h)_obs|−|F(h)_calc||/Σ_h|F(h)_obs| for reflections in the working and test sets, respectively. Test set is 6% of the data selected at random. 

^‡Numbers in parentheses are for final shell 1.97–1.90 Å. 

^§As defined in procheck (41).