7KOV
Crystal structure of Azotobacter vinelandii 3-mercaptopropionic acid dioxygenase in complex with thiocyanate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-09-23 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.979180 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 102.182, 102.182, 301.935 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 49.880 - 2.950 |
| R-factor | 0.2162 |
| Rwork | 0.215 |
| R-free | 0.24110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6xb9 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 1.223 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.130 |
| High resolution limit [Å] | 2.950 | 2.950 |
| Rmerge | 0.185 | 2.883 |
| Number of reflections | 20505 | 3185 |
| <I/σ(I)> | 12.9 | |
| Completeness [%] | 99.9 | |
| Redundancy | 12.9 | |
| CC(1/2) | 0.468 | 0.468 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294 | 0.05 M HEPES pH 7, 44% pentaerythritol propoxylate (5/4 PO/OH), 0.6 M sodium thiocyanate |
