TABLE 1.

Data collection and refinement statistics

	Native CnPhaC(C319A)	TaBr-derivatized CnPhaC(C319A)
		Ta peaka	Ta inflection
Data collection
Space group	I222	I222	I222
Cell dimensions (a, b, c (Å))	72.08, 87.82, 137.10	72.67, 87.16, 137.43	72.65, 87.00, 137.49
Wavelength (Å)	0.9792	1.0611	1.2553
Resolution (Å)b	100–1.80 (1.84–1.80)	100–1.97 (2.01–1.97)	100–2.10 (2.14–2.10)
No. unique reflectionsb	40,649 (2966)	56,214 (4181)	46,607 (3423)
Rsym (%)b	4.6 (85.2)	3.6 (45.2)	3.4 (41.1)
CC1/2b	100 (76.2)	99.9 (76.9)	99.9 (82.3)
<I/σ(I)>b	25.76 (2.24)	18.93 (2.32)	21.55 (2.93)
Completeness (%)b	99.9 (100)	94.3 (94.4)	94.8 (94.6)
Multiplicityb	6.6 (6.7)	2.8 (2.7)	3.2 (3.2)
Refinement
Resolution (Å)	73.95–1.80
Rwork/Rfreec	0.172/0.200
No. atoms
Protein	2942
Water	283
Sulfate	20
Average B-factors (Å2)
Protein	31.6
Water	38.8
Sulfate	56.7
Root mean square deviations
Bond lengths (Å)	0.006
Bond angles (°)	0.82
Rotamer outliers (%)	0.0
Ramachandran statistics (%)
Favored	96.6
Allowed	2.9
Disallowed	0.5

^a For this data set, Bijvoet pairs were not merged during data processing.

^b The values in parentheses indicate highest resolution bin.

^c A total of 5% of reflections were set aside during refinement for cross-validation.