TABLE 3.

Data collection and refinement statistics

Values in parentheses are for highest resolution shell.

	KshAMtb·ADD	A5·ADD	A5·1,4-BNCCoA	A5/A1·1,4-BNC-CoA
Data collection
Wavelength (Å)	0.92	0.92	0.98	0.98
Space group	P32	P63	P63	F23
Cell dimensions
a, b, c (Å)	115.8, 115.8, 80.81	162.2, 162.2, 46.97	163.18, 163.18, 47.09	273.6, 273.6, 273.6
α, β, γ (°)	90, 90, 120	90, 90, 120	90, 90, 120	90, 90, 90
Resolution (Å)	47.07–2.46(2.52–2.46)	46.82–1.92(1.97–1.92)	53.41–2.6(2.74–2.6)	68.41–2.45(2.52–2.45)
Rsyma	0.161(1.15)	0.124(1.318)	0.244(1.278)	0.176(1.524)
Rpimb	0.071(0.582)	0.043(0.494)	0.101(0.551)	0.067(0.586)
CC1/2	0.997(0.412)	0.999(0.453)	0.983(0.197)	0.998(0.536)
I /σI	13.77(1.61)	18(2.0)	7.1(1.5)	12.6(2.0)
Completeness (%)	99.95(99.87)	88.1(88.1)	100(100)	100(100)
Redundancy	9.7(9.4)	9.3(7.9)	6.7(6.2)	14.7(14.3)
Refinement
Resolution (Å)	2.46	1.92	2.6	2.45
No. of reflections (unique)	23062(1502)	49275(1620)	22485(3248)	64010(4518)
Rworkc/Rfreed	0.177/0.235	0.187/0.217	0.225/0.256	0.185/0.214
No. of atoms
Protein	2900	2986	2959	5828
Ligand/ion	31	50	37	60
Water	128	276	23	201
B-factors
Protein	47.4	29.7	51.5	49.8
Ligand/ion	40.2	37.3	57.4	71.1
Water	41.0	35.9	39.5	43.0
r.m.s.d.
Bond lengths (Å)	0.007	0.141	0.007	0.008
Bond angles (°)	1.266	1.680	0.966	1.256
Ramachandran plot
Outliers	0.00%	0.54%	0.83%	0.14%
Allowed	1.99%	1.63%	5.80%	2.81%
Favored	98.01%	97.83%	93.37%	97.05%

^a Rsym = Σ_hΣ_l|I_hl − 〈I_h〉|/Σ_hΣ_l〈I_h〉.

^b Rpim = Σ_h/(n_h − 1)Σ_l|I_hl − 〈I_h〉|/Σ_hΣ_l〈I_h〉.

^c Rwork = Σ‖F_o| − |F_c‖/Σ|F_o|, where F_o and F_c represent the observed and calculated structure factors, respectively.

^d Rfree is the Rwork value for 5% of the reflections excluded from the refinement.