7Q24
Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD011
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 | 72.766, 77.608, 81.647 |
Unit cell angles | 88.93, 64.55, 75.01 |
Refinement procedure
Resolution | 63.120 - 2.000 |
R-factor | 0.1857 |
Rwork | 0.185 |
R-free | 0.21390 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6f9v |
RMSD bond length | 0.002 |
RMSD bond angle | 0.537 |
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] | 73.310 | 2.030 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.142 | |
Rpim | 0.064 | |
Number of reflections | 102179 | 4951 |
<I/σ(I)> | 7.2 | 1.5 |
Completeness [%] | 99.1 | 96.2 |
Redundancy | 5.7 | 5.4 |
CC(1/2) | 0.996 | 0.418 |
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 |