Table 2 Room temperature data collection and refinement statistics.
ApoSisomicin
X-rayNeutronX-rayNeutron
Resolution range50.0 to 2.0 (2.07 to 2.00)15.0 to 2.3 (2.38 to 2.30)50.0-1.9 (1.97 to 1.90)15.0 to 2.20 (2.28 to 2.20)
Space groupI 2I 2
Unit cell
  a, b, and c (Å)51.6, 86.1, and 78.850.8, 86.2, and 76.9
  β (°)94.094.5
Unique reflections22,33614,02925,87415,519
Multiplicity*3.4 (3.4)2.8 (2.2)1.7 (1.6)2.8 (2.5)
Completeness (%)97.4 (95.3)91.3 (84.3)99.3 (97.2)92.5 (89.3)
Mean I/sigma(I)11.5 (3.1)11.6 (3.0)17.2 (3.1)10.4 (3.3)
R-merge0.069 (0.390)0.154 (0.287)0.047 (0.326)0.147 (0.360)
Reflections used in refinement22,33614,02925,86715,512
Reflections used for R-free11267081286763
R-work (%)15.922.115.019.8
R-free (%)1924.618.122.0
Number of non-hydrogen atoms
  Macromolecules20292055
  Ligands031
  Solvent88126
RMS (bonds)0.0100.013
RMS (angles)0.9340.81
Ramachandran favored (%)97.096.6
Ramachandran allowed (%)3.03.0
Ramachandran outliers (%)0.00.4
Clashscore2.51.8
Average B-factor
  Macromolecules55.752.9
  Ligands53.9
  Solvent58.259.1
PDB code6BBR6BB2

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