7Q25
Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD012
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 | 72.935, 77.482, 82.489 |
| Unit cell angles | 88.39, 64.24, 74.99 |
Refinement procedure
| Resolution | 63.170 - 1.600 |
| R-factor | 0.1882 |
| Rwork | 0.188 |
| R-free | 0.21230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6f9v |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.880 |
| 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] | 73.940 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.063 | |
| Rpim | 0.026 | |
| Number of reflections | 199691 | 9804 |
| <I/σ(I)> | 11.6 | 1.7 |
| Completeness [%] | 96.7 | 95.4 |
| Redundancy | 6.9 | 6.5 |
| CC(1/2) | 0.999 | 0.461 |
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 |
