6W70
Crystal Structure of apixaban-bound ABLE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-07-24 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 35.194, 78.445, 43.133 |
| Unit cell angles | 90.00, 106.95, 90.00 |
Refinement procedure
| Resolution | 41.259 - 1.296 |
| R-factor | 0.1616 |
| Rwork | 0.161 |
| R-free | 0.18320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Designed model |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 41.259 | 41.259 | 1.350 |
| High resolution limit [Å] | 1.292 | 4.060 | 1.292 |
| Rmerge | 0.094 | 0.595 | |
| Rmeas | 0.124 | 0.104 | 0.791 |
| Rpim | 0.037 | 0.030 | 0.368 |
| Total number of observations | 587522 | ||
| Number of reflections | 54993 | 1847 | 6798 |
| <I/σ(I)> | 27.9 | 5.9 | 1.1 |
| Completeness [%] | 97.5 | 100 | 82.6 |
| Redundancy | 10.7 | 11.4 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 2.6 M AmSO4, 0.1 M Na acetate |
