4BXK
Crystal structure of the Angiotensin-1 converting enzyme N-domain in complex with a domain-specific 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 | 2012-12-03 |
Detector | DECTRIS PILATUS 2M |
Spacegroup name | P 1 |
Unit cell lengths | 73.142, 77.255, 82.866 |
Unit cell angles | 88.43, 64.28, 75.29 |
Refinement procedure
Resolution | 29.690 - 2.200 |
R-factor | 0.18825 |
Rwork | 0.187 |
R-free | 0.21965 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3nxq |
RMSD bond length | 0.008 |
RMSD bond angle | 1.183 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.670 | 2.320 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.120 | 0.850 |
Number of reflections | 73018 | |
<I/σ(I)> | 10.5 | 2.6 |
Completeness [%] | 91.4 | 88.7 |
Redundancy | 3.9 | 3.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 8.5 | 0.06 M DIVALENT CATIONS, 0.1 M TRIS/BICINE PH 8.5, 30 % PEG550MME/PEG20000 |