6SJI
The structure of thiocyanate dehydrogenase from Thioalkalivibrio paradoxus mutant with His 482 replaced by Gln
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-12-12 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.968623 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 70.080, 160.410, 90.880 |
| Unit cell angles | 90.00, 98.11, 90.00 |
Refinement procedure
| Resolution | 89.970 - 1.800 |
| Rwork | 0.159 |
| R-free | 0.19840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5oex |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.937 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0158 2016/10/03) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 90.000 | 1.850 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmeas | 0.122 | 0.456 |
| Number of reflections | 176251 | 13136 |
| <I/σ(I)> | 6.63 | 2.2 |
| Completeness [%] | 96.2 | 98 |
| Redundancy | 2.7 | 2.57 |
| CC(1/2) | 0.987 | 0.824 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 294 | 0.17M Ammonium acetate, 0.085 M Sodium cacjdilate pH 6.5, 25.5 % v/v Polyatilen glycol 8000, 15% v/v glycerol |
