Table 1. Data Collection and Refinement Statistics.
| Data Collection | |
| Wavelength (Å) | 1.0000 Å |
| Resolution range (Å) | 43.3–2.4 (2.486–2.4) |
| Space group | P 1 21 1 |
| Unit cell (a, b, c, α, β, γ) | 62.38 66.34 106.54 90 98.34 90 |
| Total reflections | 233252 (23340) |
| Unique reflections | 33866 (3332) |
| Multiplicity | 6.9 (7.0) |
| Completeness (%) | 99.85 (99.70) |
| Mean I/σ(I) | 11.24 (1.03) |
| Wilson B-factor | 56.36 |
| R-merge | 0.1133 (2.202) |
| R-meas | 0.1227 |
| CC1/2 | 0.999 (0.592) |
| CC* | 1 (0.863) |
| Refinement Statistics | |
| Reflections used for R-free | 1694 |
| R-work | 0.211 (0.386) |
| R-free | 0.245 (0.406) |
| Number of non-hydrogen atoms | 5606 |
| - Macromolecules | 5526 |
| - Ligands | 56 |
| - Water | 24 |
| - Protein residues | 680 |
| Missing residues | A/B: 725–734; 807–815; 1084–1085 |
| RMS (bonds) | 0.004 |
| RMS (angles) | 0.853 |
| Ramachandran favored (%)* | 98 |
| Ramachandran outliers (%)* | 0 |
| Clashscore* | 4.49 |
| Average B-factor | 78.6 |
| Macromolecules | 78.9 |
| Ligands | 63.10 |
| Solvent | 50.60 |
Data for the highest-resolution shell are given in parentheses.
R merge = ΣhΣi|I h,i − ⟨I h⟩|/ΣhΣi I h,i, where the outer sum (h) is over the unique reflections and the inner sum (i) is over the set of independent observations of each unique reflection.
R work = ∑hkl||F obs| − |F calc||/∑F obs, where Fobs and Fcalc are the observed and calculated structure factors of the respective reflections hkl.
Rfree is equivalent to Rwork but is calculated on a random set of reflections corresponding to 5% of all reflections and that are excluded from refinement.
*As defined by MolProbity [52]