1YYU
D100E Trichodiene Synthase: Complex With Mg, Pyrophosphate, and (4S)-7-azabisabolene
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CHESS BEAMLINE A1 |
Synchrotron site | CHESS |
Beamline | A1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2004-02-19 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.9764 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 122.490, 122.490, 150.610 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.000 - 2.950 |
Rwork | 0.218 |
R-free | 0.25500 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1kiz |
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] | 50.000 | 3.060 |
High resolution limit [Å] | 2.950 | 2.950 |
Rmerge | 0.093 | 0.412 |
Number of reflections | 27593 | |
<I/σ(I)> | 21.4 | 3 |
Completeness [%] | 97.6 | 97 |
Redundancy | 4.7 | 4.3 |
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 277K |