7OH2
Crystal structure of FMNH2-dependent monooxygenase for oxidative desulfurization of sulfoquinovose
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-02-01 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9119 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 71.164, 100.401, 104.653 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 71.010 - 1.900 |
| R-factor | 0.1686 |
| Rwork | 0.167 |
| R-free | 0.19610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | D_1292115543 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.579 |
| Data reduction software | xia2 |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | BALBES |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 72.450 | 72.450 | 1.940 |
| High resolution limit [Å] | 1.900 | 9.110 | 1.900 |
| Rmerge | 0.168 | 0.080 | 1.770 |
| Rmeas | 0.175 | 0.084 | 1.840 |
| Rpim | 0.048 | 0.024 | 0.498 |
| Total number of observations | 800731 | 7932 | 51992 |
| Number of reflections | 59830 | 637 | 3774 |
| <I/σ(I)> | 12.7 | 30.6 | 3.6 |
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 13.4 | 12.5 | 13.8 |
| CC(1/2) | 0.998 | 0.997 | 0.877 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M NaNO3, 20% PEG 3350k, protein to mother liquor ratio 1:2 |
