4ZGX
Structure of aldosterone synthase (CYP11B2) in complex with (+)-(R)-N-(4-(4-chloro-3-fluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl)propionamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-02-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 |
| Unit cell lengths | 104.700, 125.960, 155.230 |
| Unit cell angles | 70.25, 85.87, 73.84 |
Refinement procedure
| Resolution | 88.200 - 3.200 |
| R-factor | 0.2143 |
| Rwork | 0.212 |
| R-free | 0.25530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Unpublished structure |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.030 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 88.200 | 3.250 |
| High resolution limit [Å] | 3.200 | 3.200 |
| Rmerge | 0.137 | 0.610 |
| Number of reflections | 115062 | |
| <I/σ(I)> | 5 | 1.3 |
| Completeness [%] | 97.3 | 97.6 |
| Redundancy | 2.4 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | ammonium acetate, bis-tris, PEG3350 |
