Table 1.

Data collection, phasing, and refinement statistics

	Native	White line, λ1	Inflection point, λ2	Remote, λ3
Data collection
Wavelength, Å	0.87	0.9790	0.9792	0.935
Resolution, Å	15–1.9	20–2.3	20–2.3	20–2.3
Unique reflections	19,245	10,977	10,990	11,006
Multiplicity, %	4.7	4.2	3.9	4.0
Completeness, %*	96.9 (98.2)	99.2 (98.5)	99.3 (99.3)	99.6 (99.6)
Rmerge, %*†	5.4 (22.6)	4.1 (17.8)	3.9 (20.0)	4.2 (25.6)
Intensity/σ*	8.1 (2.9)	12.1 (3.9)	13 (3.5)	10.3 (2.7)
Phasing, 10–2.5 Å
RCullis, centric/acentric‡		0.80/0.79		0.62/0.67
RCullis, anomalous§		0.49	0.61	0.68
Phasing power, centric/acentric¶		0.78/1.12		1.18/1.71
Mean figure of merit	0.69
Refinement, 15–1.9 Å
R factor, %‖	21.7
Rfree, %‖	27.1
rmsd bond lengths, Å	0.009
rmsd bond angles, °	1.363
rmsd B factors, Å2	1.901

^*Values in parentheses refer to the highest resolution bin. 

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

^‡ R_Cullis is defined as the isomorphous lack-of-closure over the isomorphous difference. 

^§ R_Cullis (anomalous) is calculated as the anomalous lack-of-closure over the anomalous difference. 

^¶ The phasing power is defined as (rms F_h/rms lack-of-closure) summed over all reflections used in the heavy atom refinement. 

^‖ R factor = Σ_h|F_obs − F_calc|/Σ_hF_obs, where F_obs and F_calc are the observed and calculated structure factors.