9C7I
Crystal structure of caryolan-1-ol synthase from S. griseus with PEG molecule in the active site
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.1 |
| Synchrotron site | ALS |
| Beamline | 8.2.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-05-09 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 0.977 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 68.522, 89.804, 114.110 |
| Unit cell angles | 90.00, 90.82, 90.00 |
Refinement procedure
| Resolution | 70.570 - 2.330 |
| R-factor | 0.2135 |
| Rwork | 0.211 |
| R-free | 0.25630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.001 |
| RMSD bond angle | 0.385 |
| Data reduction software | xia2 |
| Data scaling software | SCALA |
| Phasing software | MoRDa |
| Refinement software | PHENIX (1.20_4444) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 90.000 | 2.460 |
| High resolution limit [Å] | 2.330 | 2.330 |
| Rmerge | 0.204 | 0.887 |
| Number of reflections | 59306 | 8660 |
| <I/σ(I)> | 7.5 | 2.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.6 | 6.4 |
| CC(1/2) | 1.000 | 0.700 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 296 | 28% PEG400, 200 mM CaCl2 and 100 mM HEPES, pH 7.5 |
