Table 1. Crystallography data collection and refinement statistics.
Crystallography data collection for α2KD with BAY-3827. Statistics for the highest-resolution shell are shown in parentheses.
| α2 KD-BAY-3827 | |
|---|---|
| Wavelength | 0.6199 Å |
| Resolution range | 58.89 to 2.5 (2.56 to 2.50) |
| Space group | P 21 21 2 |
| Unit cell | 59.176 117.778 38.327 90 90 90 |
| Total reflections | 65,446 (6013) |
| Unique reflections | 10,021 (890) |
| Multiplicity | 6.5 (6.8) |
| Completeness (%) | 99.9 (100.00) |
| Mean I/sigma(I) | 9.07 (0.81) |
| Wilson B-factor | 39.04 |
| R-merge | 0.074 (0.418) |
| R-meas | 0.081 (0.454) |
| R-pim | 0.0332 (0.174) |
| CC1/2 | 0.997 (0.944) |
| CC* | 0.999 (0.973) |
| Reflections used in refinement | 9799 (2397) |
| Reflections used for R-free | 497 (119) |
| R-work | 0.1975 (2433) |
| R-free | 0.2350 (0.3053) |
| Number of nonhydrogen atoms | 2256 |
| Macromolecules | 2142 |
| Ligands | 43 |
| Solvent | 71 |
| Protein residues | 267 |
| RMS (bonds) | 0.002 |
| RMS (angles) | 0.52 |
| Ramachandran favored (%) | 95.44 |
| Ramachandran allowed (%) | 3.04 |
| Ramachandran outliers (%) | 1.52 |
| Rotamer outliers (%) | 6.06 |
| Clash score | 5.52 |
| Average B-factor | 53.50 |
| Macromolecules | 53.90 |
| Ligands | 48.62 |
| Solvent | 44.43 |