Table 1.

Data collection and refinement statistics

	Native 1/2	Cyanide
Data collection
Wavelegth, Å	0.9761/1.7316	1.5418
Resolution limit, Å	2.2/2.5	2.36
Unique reflections	144,247/97,346	105,076
Redundancy	3.4/3.8	4.1
Completeness, %	92.6/89.2	92.5
Rsymm*	0.034/0.053	0.119
Refinement
Protein non-hydrogen atoms	19,098	19,102
Solvent molecules	1,407	783
Resolution range, Å	25.0–2.2	38.0–2.36
Total reflections, F > 2σF	14,1156	10,4855
Total reflections used in Rfree	4,251	3,169
Rcryst,† %	18.8	17.0
Rfrec,‡ %	23.1	20.5
rms deviation of bond distance, Å	0.0086	0.0059
rms deviation of angles, °	1.68	1.56

^*R_symm = ∑|I − 〈I〉|/∑I. 

^†R_cryst = ∑∥F_abs| − |F_calc∥/∑|F_abs|. 

^‡R_free is the same as R_cryst calculated with a test set comprising 5% of the whole data set that was not used in the refinement.