7V4X
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 | 2018-10-25 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.987 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 52.595, 52.999, 100.489 |
| Unit cell angles | 90.00, 96.64, 90.00 |
Refinement procedure
| Resolution | 46.810 - 2.330 |
| R-factor | 0.1892 |
| Rwork | 0.187 |
| R-free | 0.23540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6a37 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.660 |
| 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] | 46.810 | 2.380 |
| High resolution limit [Å] | 2.330 | 2.340 |
| Rmerge | 0.170 | 0.170 |
| Number of reflections | 23565 | 664779 |
| <I/σ(I)> | 12.6 | |
| Completeness [%] | 99.7 | 99.7 |
| Redundancy | 6.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289.15 | bicine/Trizma base, PEG1000, PEG3350, MPD, and 1,6-Hexanediol, 1-Butanal, 1,2-Propanediol, 1,4-Butanediol, 1,3-Propanediol |
