4CQ6
The crystal structure of the allene oxide cyclase 2 from Arabidopsis thaliana with bound inhibitor - vernolic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-11-30 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 64.600, 99.900, 106.300 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.958 - 1.800 |
| R-factor | 0.132 |
| Rwork | 0.131 |
| R-free | 0.15860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2dio |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.439 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.850 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.090 | 0.540 |
| Number of reflections | 64212 | |
| <I/σ(I)> | 17.2 | 3.8 |
| Completeness [%] | 99.7 | 99.3 |
| Redundancy | 7.4 | 7.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 4.2 | 0.2 M LI2SO4, 0.1 M PI-CITRATE PH 4.2, 20% PEG1000 |
