9H1B
Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD015
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 | 72.731, 76.935, 82.403 |
| Unit cell angles | 88.81, 64.37, 75.32 |
Refinement procedure
| Resolution | 56.130 - 1.700 |
| R-factor | 0.1802 |
| Rwork | 0.180 |
| R-free | 0.20900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.873 |
| 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] | 63.930 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.082 | |
| Rpim | 0.033 | |
| Number of reflections | 166043 | 8123 |
| <I/σ(I)> | 10.8 | 1.6 |
| Completeness [%] | 97.3 | 95.7 |
| Redundancy | 6.9 | 7 |
| CC(1/2) | 0.999 | 0.446 |
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 |
