6EN6
Crystal structure B of the Angiotensin-1 converting enzyme N-domain in complex with a diprolyl inhibitor.
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 | 2016-12-17 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9282 |
| Spacegroup name | P 1 |
| Unit cell lengths | 74.445, 103.373, 115.646 |
| Unit cell angles | 84.48, 85.50, 81.61 |
Refinement procedure
| Resolution | 79.698 - 1.800 |
| R-factor | 0.1937 |
| Rwork | 0.193 |
| R-free | 0.22630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nxq |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.161 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.12_2829: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 101.890 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.135 | |
| Rpim | 0.085 | |
| Number of reflections | 305646 | |
| <I/σ(I)> | 7.2 | 1 |
| Completeness [%] | 97.3 | 95.9 |
| Redundancy | 6.7 | 5.5 |
| CC(1/2) | 0.997 | 0.956 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | 0.06 M DIVALENT CATIONS, 0.1 M TRIS/BICINE PH 8.5, 30 % PEG550MME/PEG20000 |
