7V50
Structure of cyclohexanone monooxygenase mutant from Acinetobacter calcoaceticus
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 80 |
| Detector technology | CCD |
| Collection date | 2018-10-01 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.987 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 53.305, 52.900, 102.994 |
| Unit cell angles | 90.00, 95.82, 90.00 |
Refinement procedure
| Resolution | 38.870 - 2.300 |
| R-factor | 0.2131 |
| Rwork | 0.211 |
| R-free | 0.25190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6a37 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.577 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | HKL-3000 |
| Refinement software | PHENIX ((1.19.2_4158: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.120 |
| High resolution limit [Å] | 2.070 | 2.080 |
| Rmerge | 0.070 | 0.070 |
| Number of reflections | 34734 | 34734 |
| <I/σ(I)> | 33.75 | |
| Completeness [%] | 99.9 | |
| Redundancy | 6.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289 | bicine/Trizma base, PEG20000, PEG MME 550, 1,6-Hexanediol, 1-Butanal, 1,2-Propanediol, 1,4-Butanediol, 1,3-Propanediol |
