Table 1. Data collection and refinement statistics.

RMS, root mean square.

	Apo	Sisomicin	CoA	Ternary	Acetyl-CoA	Acetylated sisomicin
Resolution range	50.0 to 2.2 (2.27 to 2.20)	50.0 to 1.8 (1.86 to 1.80)	50.0 to 2.2 (2.28 to 2.20)	50.0 to 2.05 (2.12 to 2.05)	50.0 to 2.05 (2.12 to 2.05)	50.0 to 2.2 (2.27 to 2.20)
Space group	C 2	P 61	P 61	P 61	P 61	C 2
Unit cell
a, b, and c (Å)	89.0, 86.0, and 51.1	78.6, 78.6, and 83.6	78.1, 78.1 and 83.3	77.5, 77.5, and 83.9	78.5, 78.5, and 83.9	84.4, 86.9, and 50.3
α, β, and γ (°)	90, 120.0, and 90	90, 90, and 120	90, 90, and 120	90, 90, and 120	90, 90, and 120	90, 119.8, and 90
Unique reflections	15,393	26,880	14,077	18,004	18,240	14,753
Multiplicity*	2.4 (2.2)	2.9 (2.8)	5.6 (4.9)	2.9 (2.7)	2.6 (2.1)	3.0 (2.6)
Completeness (%)	90.5 (94.7)	98.7 (96.3)	95.1 (72.2)	99.3 (98.2)	98.6 (97.0)	91.8 (97.3)
Mean I/σ(I)	8.8 (2.4)	12.0 (2.4)	23.0 (3.8)	11.0 (2.0)	11.6 (2.3)	10.4 (3.2)
Wilson B-factor	37.4	16.54	32.7	31.58	23.02	39.2
R-merge	0.084 (0.504)	0.089 (0.532)	0.091 (0.484)	0.10 (0.602)	0.101 (0.526)	0.094 (0.554)
Reflections used in refinement	15,388	26,851	14,073	17,984	18,233	14,750
Reflections used for R-free	771	1302	688	899	905	737
R-work	0.236 (0.314)	0.149 (0.227)	0.176 (0.208)	0.189 (0.289)	0.179 (0.275)	0.282 (0.450)
R-free	0.267 (0.333)	0.186 (0.286)	0.212 (0.289)	0.207 (0.278)	0.205 (0.288)	0.308 (0.496)
Number of nonhydrogen atoms
Macromolecules	2028	2089	2042	2048	2043	2028
Ligands	1	35	48	79	51	35
Solvent	51	398	129	185	274	57
RMS (bonds)	0.002	0.009	0.002	0.002	0.002	0.004
RMS (angles)	0.5	0.9	0.6	0.5	0.5	0.9
Ramachandran favored (%)	95.1	97.0	96.0	96.2	97.0	96.6
Ramachandran allowed (%)	4.1	3.0	3.6	3.4	2.6	3.4
Ramachandran outliers (%)	0.8	0.0	0.4	0.4	0.4	0.0
Clashscore	7	5	3	2	2	6
Average B-factor	44	19	33	31	23	51
Macromolecules	44	17	33	31	22	51
Ligands	43	20	60	32	32	53
Solvent	42	30	36	34	29	49
PDB code	6BC6	6BC7	6BC5	6BC3	6BC4	6BC2

*Number in parentheses represents values in the highest-resolution shell.