9H1D
Crystal structure of Angiotensin-1 converting enzyme C-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 I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-12-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9686 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.792, 85.510, 134.816 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 52.340 - 1.800 |
| R-factor | 0.168 |
| Rwork | 0.167 |
| R-free | 0.20580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.038 |
| 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] | 52.340 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.258 | |
| Rpim | 0.066 | |
| Number of reflections | 61264 | 3553 |
| <I/σ(I)> | 9.2 | 1.1 |
| Completeness [%] | 99.4 | 98.6 |
| Redundancy | 15.8 | 16 |
| CC(1/2) | 0.997 | 0.353 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4 | 289 | 0.1 M MIB pH 4.0, 5% glycerol, 15.5% PEG 3350 |
