7WJR
Crystal structure of dihydroxybenzoate decarboxylase mutant A63S from Aspergillus oryzae in complex with catechol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2021-05-24 |
| Detector | MAR CCD 130 mm |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 76.932, 105.842, 181.689 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.680 - 2.000 |
| R-factor | 0.1444 |
| Rwork | 0.144 |
| R-free | 0.17550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2dvu |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.079 |
| Data reduction software | HKL-3000 (721.3) |
| Data scaling software | HKL-3000 (721.3) |
| Phasing software | PHENIX (1.16_3549) |
| Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.060 |
| High resolution limit [Å] | 1.990 | 1.990 |
| Rmerge | 0.127 | 0.474 |
| Rmeas | 0.150 | 0.567 |
| Number of reflections | 98188 | 9464 |
| <I/σ(I)> | 6.35 | 1.98 |
| Completeness [%] | 96.8 | 94.2 |
| Redundancy | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 300 | 0.2 M Sodium Chloride, 0.1 M Bis-Tris pH 5.5, 25% w/v PEG 3350 |
