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 |