6XZ9
Structure of aldosterone synthase (CYP11B2) in complex with 5-chloro-3,3-dimethyl-2-[5-[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxy-3-pyridyl]isoindolin-1-one
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 | 2013-09-19 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 107.682, 121.603, 298.702 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.580 - 2.770 |
| R-factor | 0.236 |
| Rwork | 0.234 |
| R-free | 0.27300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | unpublished in-house structure |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.070 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.580 | 2.860 |
| High resolution limit [Å] | 2.770 | 2.770 |
| Rmerge | 0.296 | |
| Rpim | 0.970 | |
| Number of reflections | 50197 | 4557 |
| <I/σ(I)> | 5.5 | 0.94 |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 6.64 | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 10% PEG3350, 0.09M ammonium citrate |
