8BPN
The structure of thiocyanate dehydrogenase mutant form with Phe 436 replaced by Gln from Thioalkalivibrio paradoxus
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-3 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-3 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-05-05 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 0.9677 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 90.559, 162.122, 90.861 |
| Unit cell angles | 90.00, 119.80, 90.00 |
Refinement procedure
| Resolution | 81.060 - 1.990 |
| R-factor | 0.17554 |
| Rwork | 0.174 |
| R-free | 0.21398 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5oex |
| RMSD bond length | 0.016 |
| RMSD bond angle | 2.289 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 81.060 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.117 | 0.471 |
| Rmeas | 0.134 | 0.534 |
| Rpim | 0.064 | 0.250 |
| Total number of observations | 611643 | 31193 |
| Number of reflections | 143470 | 7191 |
| <I/σ(I)> | 7.3 | 2.6 |
| Completeness [%] | 93.9 | |
| Redundancy | 4.3 | 4.3 |
| CC(1/2) | 0.992 | 0.837 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 288 | 0.2 M DL-Malic acid, pH 7.0, 20% w/v Polyethylene glycol 3350. |
