9H1E
Crystal structure of Angiotensin-1 converting enzyme C-domain in complex with dual ACE/NEP inhibitor AD016
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-04-30 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.423, 84.783, 134.112 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.330 - 1.450 |
| R-factor | 0.1529 |
| Rwork | 0.152 |
| R-free | 0.18350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.206 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.2_5419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.970 | 1.470 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.970 | |
| Rpim | 0.020 | |
| Number of reflections | 112140 | 4425 |
| <I/σ(I)> | 22.2 | 1.4 |
| Completeness [%] | 97.8 | 79.5 |
| Redundancy | 24.2 | 14.3 |
| CC(1/2) | 1.000 | 0.651 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4 | 289 | 0.1 M MIB pH 4.0, 5% glycerol, 16% PEG 3350 |
