9IHB
Crystal structure of vanillin dehydrogenase with covalently bound vanillin and cofactor NADH
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-02-10 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 92.069, 150.837, 150.404 |
| Unit cell angles | 90.00, 93.88, 90.00 |
Refinement procedure
| Resolution | 150.060 - 2.410 |
| Rwork | 0.196 |
| R-free | 0.22640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.935 |
| Data reduction software | autoPROC |
| Data scaling software | STARANISO |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0431 (refmacat 0.4.105)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 150.060 | 2.588 |
| High resolution limit [Å] | 2.410 | 2.410 |
| Rmerge | 0.322 | 1.373 |
| Rpim | 0.129 | 0.543 |
| Number of reflections | 107071 | 5354 |
| <I/σ(I)> | 5.5 | 1.6 |
| Completeness [%] | 91.0 | 67.3 |
| Redundancy | 7.2 | 7.4 |
| CC(1/2) | 0.982 | 0.553 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 18 % w/v PEG 5000 MME, 0.2 M Ammonium sulfate, 0.1 M MES 6.5, 3 mM vanillin, 10 mM NAD+ |
