TABLE I.

Data Collection and Refinement Statistics

Data collectiona
Data type	Wavelength (Å)	Resolution (Å)	No. of unique reflections	Redundancy	Completeness (%)	Rmergeb (%)	I/σ(I)
λ1remote	0.97178	2.04	45,851	2.3	99.1 (99.0)	5.7 (34.2)	15.5 (2.8)
λ2peak	0.97919	2.18	34,329	2.2	98.9 (93.7)	4.3 (26.6)	19.0 (2.8)
λ3inflection	0.97946	2.07	43,799	2.1	98.4 (91.1)	4.9 (34.4)	16.0 (2.1)
Phasing statistics
Parameter (unit)							Value
F.O.M. SHARP							0.42
F.O.M. Resolve							0.66
Phasing power, isomorphous/anomalousc
λ1							−/0.85
λ2							0.72/1.55
λ3							1.0/0.55
Rcullis, isomorphous/anomalousd
λ1							−/0.89
λ2							0.75/0.71
λ3							0.68/0.94
Refinement statistics
Parameter (unit)							Value
Resolution range (Å)							30.0–2.05
Reflections (working)							20,691
Reflections (test)							1114
Rwork (%)eRfree (%)e							21.1/26.9
No. of nonhydrogen atoms
Protein/waters							2469/150
Mean B value (Å2)							23.6
Root-mean-square (r.m.s.) deviations
Bond length (Å)/bond angle (°)							0.012/1.441

^aValues in parentheses correspond to the last shell.

^bR_merge = Σ|I_i−〈I〉|/ΣI, where I_i is the intensity of the ith observation, and 〈I〉 is the mean intensity of the reflections. The values are for unmerged Friedel pairs.

^cPhasing power = r.m.s.(|F_h|/E), where |F_h| is the heavy atom structure factor amplitude, and E is residual lack of closure error.

^dR_cullis = Σ ||F_h.obs| − ||F_h.calc||/Σ|F_h| for acentric reflections, where |F_h.obs| is the observed heavy atom structure factor amplitude, and |F_h.calc| is the calculated heavy atom structure factor amplitude.

^eR_work = Σ||F_obs| − |F_calc||/Σ|F_obs|, crystallographic R factor, and R_free = Σ||F_obs| − |F_calc|| /Σ|F_obs|, where all reflections belong to a test set of randomly selected data.