9H1A
Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD014
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 | 2018-01-19 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 |
| Unit cell lengths | 72.926, 77.427, 82.626 |
| Unit cell angles | 88.66, 64.29, 74.92 |
Refinement procedure
| Resolution | 63.130 - 1.850 |
| R-factor | 0.1829 |
| Rwork | 0.182 |
| R-free | 0.20780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.769 |
| 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] | 74.050 | 1.880 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.105 | |
| Rpim | 0.043 | |
| Number of reflections | 130246 | 6390 |
| <I/σ(I)> | 10 | 1.8 |
| Completeness [%] | 97.5 | 96.2 |
| Redundancy | 6.8 | 6.9 |
| CC(1/2) | 0.998 | 0.528 |
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 |
