9GBS
Human Angiotensin-1 converting enzyme N-domain in complex with a diprolyl inhibitor- SG18
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-08-04 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 1 |
| Unit cell lengths | 72.723, 77.164, 81.841 |
| Unit cell angles | 88.37, 64.58, 75.25 |
Refinement procedure
| Resolution | 63.722 - 1.900 |
| Rwork | 0.165 |
| R-free | 0.20410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 2.400 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 73.600 | 1.930 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rpim | 0.063 | 1.629 |
| Number of reflections | 119232 | 5836 |
| <I/σ(I)> | 7.5 | |
| Completeness [%] | 97.8 | |
| Redundancy | 7.1 | |
| CC(1/2) | 0.996 | 0.433 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289.15 | 1 M Tris/Bicine pH8.5 60 mM divalent cations (MgCl2 and CaCl2) 30% PEG550 MME/PEG20K |
