6JZM
The intermediate forming O-C10 bond formation in AsqJ-catalyzed epoxidation
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSRRC BEAMLINE BL15A1 |
Synchrotron site | NSRRC |
Beamline | BL15A1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-08-10 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 74.147, 121.805, 66.617 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.777 - 1.880 |
R-factor | 0.1746 |
Rwork | 0.171 |
R-free | 0.21450 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.087 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.950 |
High resolution limit [Å] | 1.880 | 1.880 |
Number of reflections | 24830 | 2035 |
<I/σ(I)> | 29.3 | |
Completeness [%] | 99.7 | |
Redundancy | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | PEG 1000, Imidazole, calcium acetate |