8YQM
Structure of cyclohexanone monooxygenase mutant from Acinetobacter calcoaceticus
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-09-15 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 52.820, 53.420, 101.120 |
| Unit cell angles | 90.00, 96.76, 90.00 |
Refinement procedure
| Resolution | 33.470 - 1.670 |
| R-factor | 0.1938 |
| Rwork | 0.192 |
| R-free | 0.23290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | AlphaFold2 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.886 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.19.2_4158: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.470 | 1.730 |
| High resolution limit [Å] | 1.670 | 1.670 |
| Rmerge | 0.097 | 1.485 |
| Number of reflections | 64557 | 6315 |
| <I/σ(I)> | 14.3 | |
| Completeness [%] | 99.0 | |
| Redundancy | 6.7 | |
| CC(1/2) | 0.998 | 0.551 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 0.1 M Tris (base)-Bicine pH 8.5; 20% (v/v) PEG 500*MME; 10% (w/v) PEG 20000; 0.09 M Halogens (Sodium fluoride; Sodium bromide; Sodium iodide). |
