Table 1.

Data collection and refinement statistics

Data collection and refinement		Refinement statistics
Data collection		Resolution (Å)	50.0–1.9
Space group	P21	Number of molecules/asymmetric unit	1
Unit cell		R-factor (%)
a/b/c (Å)	a = 25.6	Working set	16.6
	b = 55.2	Test set	21.8
	c = 37.4	RMSD
α/β/γ (°)	β = 96.0°	Bonds (Å)	0.013
Wavelength (Å)	1.5418	Angles (°)	1.66
Resolution (Å)	50–1.9	Ramachandran plot
Completeness (%)	96.0 (77.0)	Most favored	93.4%
Reflections		Allowed	6.6%
Total	25220	Generously allowed	0%
Unique	7780	Disallowed	0%
Redundancy	3.3
Rmerge (%)	6.9 (26.2)
I/σ(I)	13.8 (3.0)

R_merge =Σ_hΣ_l| I_ih − <I_h> |/Σ_hΣ_T <I_h>, where <I_h> is the mean of the observations I_ih of reflection h.

R_work = Σ (||F_obs|−F_calc||)/Σ|F_obs|;

R_free is the R factor for a subset (10%) of reflections that was selected prior refinement calculations and not included in the refinement.

Ramachandran plots were generated using PROCHECK (Laskowski et al. 1993).

Numbers in parentheses correspond to the highest resolution shell.