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 |