7Q26
Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD013
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-12-04 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9159 |
| Spacegroup name | P 1 |
| Unit cell lengths | 72.888, 77.100, 82.621 |
| Unit cell angles | 88.63, 64.18, 74.79 |
Refinement procedure
| Resolution | 55.270 - 1.700 |
| R-factor | 0.1952 |
| Rwork | 0.195 |
| R-free | 0.21540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6f9v |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.648 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 73.970 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.068 | |
| Rpim | 0.032 | |
| Number of reflections | 165914 | 8167 |
| <I/σ(I)> | 13.3 | 1.9 |
| Completeness [%] | 97.0 | 95.8 |
| Redundancy | 6.9 | 6.6 |
| CC(1/2) | 0.999 | 0.720 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | 0.1 M Tris/Bicine pH 8.5, 0.06 M Divalent cations, 30% PEG550MME/PEG20000 |
