7Q25
Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD012
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 | 2017-12-04 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9159 |
Spacegroup name | P 1 |
Unit cell lengths | 72.935, 77.482, 82.489 |
Unit cell angles | 88.39, 64.24, 74.99 |
Refinement procedure
Resolution | 63.170 - 1.600 |
R-factor | 0.1882 |
Rwork | 0.188 |
R-free | 0.21230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6f9v |
RMSD bond length | 0.010 |
RMSD bond angle | 0.880 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 73.940 | 1.630 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.063 | |
Rpim | 0.026 | |
Number of reflections | 199691 | 9804 |
<I/σ(I)> | 11.6 | 1.7 |
Completeness [%] | 96.7 | 95.4 |
Redundancy | 6.9 | 6.5 |
CC(1/2) | 0.999 | 0.461 |
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 |