9GBQ
Human Angiotensin-1 converting enzyme N-domain in complex with a diprolyl inhibitor- SG15
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 | 2018-09-08 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 |
| Unit cell lengths | 72.493, 77.175, 81.441 |
| Unit cell angles | 88.55, 64.52, 75.14 |
Refinement procedure
| Resolution | 73.276 - 1.900 |
| Rwork | 0.177 |
| R-free | 0.21190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 2.289 |
| 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] | 74.240 | 1.930 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rpim | 0.052 | 1.174 |
| Number of reflections | 118206 | 5766 |
| <I/σ(I)> | 8.6 | |
| Completeness [%] | 97.8 | |
| Redundancy | 6.8 | |
| CC(1/2) | 0.997 | 0.533 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289.15 | 1 M Tris/Bicine pH8.5 60 mM divalent cations (MgCl2 and CaCl2) 30% PEG550 MME/PEG20K |
