7Q29
Crystal structure of Angiotensin-1 converting enzyme C-domain in complex with dual ACE/NEP inhibitor AD013
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 | 2018-02-04 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9159 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.164, 84.765, 132.728 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 66.360 - 1.600 |
R-factor | 0.161 |
Rwork | 0.161 |
R-free | 0.18430 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6f9t |
RMSD bond length | 0.004 |
RMSD bond angle | 0.756 |
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] | 66.360 | 1.630 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.213 | |
Rpim | 0.044 | |
Number of reflections | 84046 | 3962 |
<I/σ(I)> | 11.1 | 2.4 |
Completeness [%] | 99.6 | 96.8 |
Redundancy | 23.9 | 17.4 |
CC(1/2) | 0.998 | 0.413 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4 | 289 | 0.1 M MIB pH 4.0, 5% glycerol, 15% PEG 3350 |