6A1N
Mandelate oxidase mutant-Y128F with (2R,3S)-3-fluoro-2-hydroxy-3-phenylpropanoic 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 | 2017-05-25 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 1 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 138.156, 138.156, 111.838 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.421 |
| R-factor | 0.1699 |
| Rwork | 0.169 |
| R-free | 0.18690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sgz |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.421 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX ((1.11.1_2575)) |
| Refinement software | PHENIX ((1.11.1_2575)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.470 |
| High resolution limit [Å] | 1.420 | 1.420 |
| Rmerge | 0.046 | 0.800 |
| Rpim | 0.021 | 0.300 |
| Number of reflections | 100805 | 9981 |
| <I/σ(I)> | 35.4 | 2.5 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 11.8 | 11.3 |
| CC(1/2) | 0.839 |
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 |
