Table 1.

Data collection and refinement statistics

Parameters	Native	SeMet
Data collection statistics
Cell parameters
a (Å)	59.8	59.3
b (Å)	162.9	162.9
c (Å)	31.3	31.1
α, β, γ (°)	90.0, 90.0, 90.0	90.0, 90.0, 90.0
Space group	P2 1 2 1 2	P2 1 2 1 2
Wavelength used (Å)	0.9785	0.9785
Resolution (Å)	40.7–1.79 (1.86–1.79)c	40.1–2.4 (2.49–2.40)
No. of all reflections	312,740 (14,770)	158,723 (7888)
No. of unique reflections	29,588 (1477)	12,497 (580)
Completeness (%)	99.16 (93.53)	99.50 (96.14)
Average I/σ (I)	20.04 (3.94)	34.08 (8.9)
$R_{\text{merge}}^{\text{a}}$ (%)	8.4 (54.6)	16.6 (45.1)
Refinement statistics
No. of reflections used (σ(F) > 0)	29492
$R_{\text{work}}^{\text{b}}$ (%)	19.19
$R_{\text{free}}^{\text{b}}$ (%)	22.30
r.m.s.d. bond distance (Å)	0.011
r.m.s.d. bond angle (º)	1.19
Average B-value (Å2)	39.5
No. of protein atoms	2512
No. of ligand atoms	0
No. of solvent atoms	293
Ramachandran plot
Res. in favored regions (%)	98.23
Res. in generously allowed regions (%)	1.77
Res. in disallowed regions (%)	0

^a R _merge = Σ_hΣ_l | I _ih − <I _h> |/Σ_hΣ_I <I _h>, where <I _h> is the mean of the observations I _ih of reflection h

^b R _work = Σ(||F _p(obs)| − |F _p(calc)||)/Σ|F _p(obs)|; R _free is an R factor for a pre-selected subset (5%) of reflections that was not included in refinement

^cNumbers in parentheses are corresponding values for the highest resolution shell