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 |