2AET
R304K trichodiene synthase: Complex with Mg, pyrophosphate, and (4S)-7-azabisabolene
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X12B |
| Synchrotron site | NSLS |
| Beamline | X12B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-04-01 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 122.380, 122.380, 151.090 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 60.000 - 2.750 |
| Rwork | 0.216 |
| R-free | 0.25600 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1jfg |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.200 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.000 | 2.850 |
| High resolution limit [Å] | 2.750 | 2.750 |
| Rmerge | 0.138 | 0.554 |
| Number of reflections | 30895 | |
| <I/σ(I)> | 13 | 3.2 |
| Completeness [%] | 88.6 | 91.1 |
| Redundancy | 6.2 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 277 | PEG 8000, Sodium HEPES, Calcium chloride, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K |
