Table 1.
Crystallographic Data and Refinement Statistics
| Data Collectiona | |
|---|---|
| Source | APS 24IDE |
| Wavelength (Å) | 0.9791 |
| Number of crystals | 1 |
| Space group | P21 |
| Cell dimensions | |
| a,b,c (Å) | 72.98, 68.24, 119.02 |
| α,β,γ (°) | 90.0, 103.21, 90 |
| Resolution (Å) | 50–2.85 (2.95–2.85) |
| Completeness (%) | 98.0 (100.0) |
| Total reflections | 86,261 (7,690) |
| Unique reflectionsa | 50,843 (5,048) |
| Wilson B-factor | 66.9 |
| Redundancy | 3.3 (3.0) |
| Rmerge (%) | 7.0 (53.5) |
| CC1/2 (%) | 99.7 (57.0) |
| CCa (%) | 99.9 (85.2) |
| < I >/σ(I) | 13.99 (1.97) |
| Refinementb | |
| Resolution (Å) | 50–2.85 (2.95–2.85) |
| Reflectionsc (work/free) | 50,864/2,590 |
| Rwork/Rfree (%) | 23.2 (36.5)/26.4 (40.3) |
| Number of atoms | 7366 |
| Protein | 7298 |
| Ligand | 13 |
| Water | 55 |
| Average B factors (Å2) | 79.8 |
| Protein | 79.9 |
| Ligand | 73.6 |
| Water | 58.1 |
| Rmsd | |
| Bond lengths (Å) | 0.003 |
| Bond angles (°) | 0.60 |
| MolProbityd | |
| Favored (%) | 93.3 (856) |
| Allowed (%) | 99.7 (853) |
| Outliers (%) | 0.3 (3) |
| Clash score | 100th percentile |
| MolProbity score | 100th percentile |
| PDB code | 5E6J |
a
Unique reflections for data collected and refinement include anomalous data.
b
Statistics calculated with Phenix; highest shell in parentheses.
c
Reflections includes Bijvoet pairs.
d
Calculated with the program MolProbity.