Table 1.

Data collection and refinement statistics

Data collection
Resolution range, Å	20–1.8
Completeness, %	88.4 (55.8)
Total reflections	42,404
Unique reflections	11,265
Rmerge, %	10.5 (10.0)
I/σ	13.8 (6.9)
Refinement statistics
Rcryst, %; working set	17.9 (29.4)
Rcryst, %; free set	23.4 (30.6)
rms deviation bond lengths, Å	0.007
rms deviation bond angles, deg.	1.34
Number of water molecules	146

^*Data were collected at 100 K with synchrotron radiation at 1.1 Å. Values in parentheses refer to the outermost 0.1-Å resolution shell.

^† R_merge = ∑_hkl|I − 〈I〉 | I ∑_hklI, where I is the intensity of a reflection hkl, and 〈I〉 is the average over symmetry-related observations of hkl.

^‡ R_cryst = ∑_hkl | F_obs − F_calc |/∑_hklF_obs, where F_obs and F_calc are observed and calculated structure factors, respectively. No I/σI cutoff was used. Free set contains 10% of reflections. Values in parentheses have been calculated with water molecules omitted from the model.