7CCF
Mechanism insights on steroselective oxidation of phosphorylated ethylphenols with cytochrome P450 CreJ
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL18U1 |
Synchrotron site | SSRF |
Beamline | BL18U1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-06-27 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.979 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 86.552, 86.552, 122.431 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.281 - 2.800 |
R-factor | 0.2027 |
Rwork | 0.197 |
R-free | 0.24910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5gwe |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.900 |
High resolution limit [Å] | 2.796 | 6.030 | 2.800 |
Rmerge | 0.095 | 0.066 | 0.606 |
Rmeas | 0.097 | 0.068 | 0.619 |
Rpim | 0.020 | 0.014 | 0.125 |
Number of reflections | 12093 | 1344 | 1156 |
<I/σ(I)> | 6.6 | ||
Completeness [%] | 100.0 | 99.9 | 100 |
Redundancy | 24.6 | 21.7 | 24 |
CC(1/2) | 0.998 | 0.973 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 291 | 0.2 M lithium chloride, 20% PEG3350, pH6.8 |