6A01
The crystal structure of Mandelate oxidase Y128F with 3,3-difluoro-2,2-dihydroxy-3-phenylpropionic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL15A1 |
| Synchrotron site | NSRRC |
| Beamline | BL15A1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-03-08 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 1 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 138.204, 138.204, 111.807 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.145 - 1.868 |
| R-factor | 0.1695 |
| Rwork | 0.168 |
| R-free | 0.19960 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sgz |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.917 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.920 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.054 | 0.777 |
| Number of reflections | 44882 | 4415 |
| <I/σ(I)> | 27.4 | 2.2 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 10.7 | 10.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 35% Tascimate, 0.1M Bis-Tris propane pH 7.0 |
