9GBP
Human Angiotensin-1 converting enzyme N-domain in complex with a diprolyl inhibitor- SG3
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 | 2018-12-01 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 |
| Unit cell lengths | 73.088, 77.974, 83.312 |
| Unit cell angles | 88.27, 64.11, 74.36 |
Refinement procedure
| Resolution | 74.704 - 2.000 |
| Rwork | 0.183 |
| R-free | 0.22980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 2.463 |
| 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] | 74.704 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rpim | 0.046 | 0.297 |
| Number of reflections | 105007 | 5197 |
| <I/σ(I)> | 10.3 | |
| Completeness [%] | 98.0 | 96.8 |
| Redundancy | 3.5 | |
| CC(1/2) | 0.996 | 0.781 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289.15 | 1 M Tris/Bicine pH 8.5 60 mM divalent cations (MgCl2 and CaCl2) 30% PEG 550MME/PEG20K |
