Table 1 Data collection and refinement statistics.

RMS, root mean square.

ApoSisomicinCoATernaryAcetyl-CoAAcetylated sisomicin
Resolution range50.0 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 groupC 2P 61P 61P 61P 61C 2
Unit cell
  a, b, and c (Å)89.0, 86.0, and 51.178.6, 78.6, and 83.678.1, 78.1 and 83.377.5, 77.5, and 83.978.5, 78.5, and 83.984.4, 86.9, and 50.3
  α, β, and γ (°)90, 120.0, and 9090, 90, and 12090, 90, and 12090, 90, and 12090, 90, and 12090, 119.8, and 90
Unique reflections15,39326,88014,07718,00418,24014,753
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-factor37.416.5432.731.5823.0239.2
R-merge0.084 (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
15,38826,85114,07317,98418,23314,750
Reflections used for R-free7711302688899905737
R-work0.236 (0.314)0.149 (0.227)0.176 (0.208)0.189 (0.289)0.179 (0.275)0.282 (0.450)
R-free0.267 (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
  Macromolecules202820892042204820432028
  Ligands13548795135
  Solvent5139812918527457
RMS (bonds)0.0020.0090.0020.0020.0020.004
RMS (angles)0.50.90.60.50.50.9
Ramachandran favored (%)95.197.096.096.297.096.6
Ramachandran allowed (%)4.13.03.63.42.63.4
Ramachandran outliers (%)0.80.00.40.40.40.0
Clashscore753226
Average B-factor441933312351
  Macromolecules441733312251
  Ligands432060323253
  Solvent423036342949
PDB code6BC66BC76BC56BC36BC46BC2

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