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 |