8H6Q
Class I sesquiterpene synthase BCBOT2 (apo)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17B1 |
| Synchrotron site | SSRF |
| Beamline | BL17B1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-05-20 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.97856 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 84.613, 116.611, 88.115 |
| Unit cell angles | 90.00, 111.16, 90.00 |
Refinement procedure
| Resolution | 40.700 - 2.000 |
| R-factor | 0.1689 |
| Rwork | 0.168 |
| R-free | 0.19540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Alphafold 2 prediction |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.748 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.040 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.130 | 0.507 |
| Number of reflections | 126269 | 6294 |
| <I/σ(I)> | 11.8 | |
| Completeness [%] | 99.6 | |
| Redundancy | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289 | 0.1M MgCl2, 0.1 M Sodium HEPES, 10% w/v PEG 4000, pH 7.5 |
