8TWX
Synthesis and Evaluation of Diaryl Ether Modulators of the Leukotriene A4 Hydrolase Aminopeptidase Activity
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-11-05 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 32 |
| Unit cell lengths | 139.579, 139.579, 84.337 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 36.090 - 2.700 |
| R-factor | 0.2018 |
| Rwork | 0.201 |
| R-free | 0.23710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.497 |
| Data reduction software | DIALS |
| Data scaling software | DIALS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.130 | 2.810 |
| High resolution limit [Å] | 2.410 | 2.700 |
| Rmerge | 1.434 | |
| Rmeas | 0.434 | |
| Number of reflections | 70953 | 46375 |
| <I/σ(I)> | 2.7 | |
| Completeness [%] | 100.0 | |
| Redundancy | 10.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295.15 | 60-90 mM magnesium formate dihydrate, 20-25 % PEG3350 |
