6F9R
Crystal structure of human Angiotensin-1 converting enzyme N-domain in complex with Sampatrilat-Asp.
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 | 2017-05-09 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.7500 |
| Spacegroup name | P 1 |
| Unit cell lengths | 72.591, 76.966, 82.637 |
| Unit cell angles | 88.43, 64.40, 75.32 |
Refinement procedure
| Resolution | 44.387 - 1.850 |
| R-factor | 0.199 |
| Rwork | 0.198 |
| R-free | 0.22800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nxq |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.802 |
| 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] | 56.010 | 1.880 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Number of reflections | 131017 | 6161 |
| <I/σ(I)> | 7.7 | 1.5 |
| Completeness [%] | 98.4 | 92.9 |
| Redundancy | 4.3 | 4.4 |
| CC(1/2) | 0.994 | 0.512 |
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 |
