9JHY
3-Hydroxybutyryl-CoA dehydrogenase mutant (S117A) with acetoacetyl CoA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | FREE ELECTRON LASER |
| Source details | PAL-XFEL BEAMLINE NCI |
| Synchrotron site | PAL-XFEL |
| Beamline | NCI |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2022-06-24 |
| Detector | RAYONIX MX225-HS |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 32 1 2 |
| Unit cell lengths | 91.010, 91.010, 212.700 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.510 - 1.900 |
| R-factor | 0.2021 |
| Rwork | 0.179 |
| R-free | 0.22240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.264 |
| Data reduction software | CrystFEL |
| Data scaling software | CrystFEL |
| Phasing software | PHENIX |
| Refinement software | REFMAC ((1.19.1_4122: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.510 | 2.340 |
| High resolution limit [Å] | 1.900 | 2.300 |
| Rmerge | 0.088 | 0.446 |
| Number of reflections | 155255 | 3228 |
| <I/σ(I)> | 23.1 | 2.4 |
| Completeness [%] | 99.3 | |
| Redundancy | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | sodium acetate trihydrate, ammonium sulfate, 20% glycerol, pH 4.9 |
