6EN5
Crystal structure A of the Angiotensin-1 converting enzyme N-domain in complex with a diprolyl inhibitor.
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 | 2016-12-17 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9282 |
Spacegroup name | P 1 |
Unit cell lengths | 74.167, 103.447, 115.446 |
Unit cell angles | 84.86, 85.49, 81.99 |
Refinement procedure
Resolution | 79.481 - 1.750 |
R-factor | 0.173 |
Rwork | 0.173 |
R-free | 0.19760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3nxq |
RMSD bond length | 0.009 |
RMSD bond angle | 0.948 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.12_2829: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 102.110 | 1.800 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.110 | |
Rpim | 0.069 | |
Number of reflections | 330946 | |
<I/σ(I)> | 7.7 | 1 |
Completeness [%] | 97.2 | 95.7 |
Redundancy | 6.9 | 6.1 |
CC(1/2) | 0.997 | 0.521 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | 0.06 M DIVALENT CATIONS, 0.1 M TRIS/BICINE PH 8.5, 30 % PEG550MME/PEG20000 |