Table 1. Data collection and refinement statistics.
| Wavelength (Å) | 0.9763 |
| Resolution range (Å) | 58.07–1.6 (1.657–1.6) a |
| Space group | P 21 21 21 |
| Unit cell | |
| a, b, c (Å) | 52.02, 62.43, 158.22 |
| α, β, γ (°) | 90, 90, 90 |
| Total reflections | 446057 (43775) |
| Unique reflections | 67582 (6545) |
| Multiplicity | 6.6 (6.7) |
| Completeness (%) | 98.07 (96.78) |
| Mean I/sigma(I) | 19.48 (2.16) b |
| Wilson B-factor | 22.85 |
| R-merge | 0.04807 (0.8424) c |
| R-meas | 0.0523 |
| CC1/2 | 0.999 (0.834) |
| CC* | 1 (0.954) |
| R-work | 0.16 (0.27) d |
| R-free | 0.17 (0.29) e |
| Number of non-hydrogen atoms | 3302 |
| macromolecules | 2928 |
| ligands f | 17 |
| water | 357 |
| Protein residues | 356 |
| RMSD g (bonds) | 0.006 |
| RMSD g (angles) | 1.07 |
| Ramachandran favored (%) | 97 |
| Ramachandran outliers (%) | 0 |
| Average B-factor (Å) | 31.10 |
| Macromolecules (Å) | 30.00 |
| Ligandsf (Å) | 44.60 |
| Solvent (Å) | 39.10 |
a Statistics for the highest-resolution shell are shown in parentheses.
b Mean [I/σ(I)] is the average of the relation between the intensity of the diffraction and the background.
c Rmeas = {Σhkl [N/(N-1)]1/2 Σi |I i(hkl)—<I(hkl)>|} / Σhkl Σi I i(hkl), where I i(hkl) are the observed intensities, <I(hkl)> are the average intensities and N is the multiplicity of reflection hkl.
d R-work = Σhkl {[F obs(hkl)]—[F calc(hkl)]} / Σhkl [F obs(hkl)], where F obs(hkl) and F calc(hkl) are the structure factors observed and calculated, respectively.
e R-free corresponds to Rfactor calculated using 2% of the total reflections selected randomly and excluded during refinement.
f Ligands: glycerol, ethylene glycol, ethanol.
g RMSD is the root mean square deviation.