6R33
Aspergillus niger ferulic acid decarboxylase (Fdc)in complex with the covalent adduct formed between prFMN cofactor and phenylpropiolic acid, following decarboxylation (Int3')
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 | 2018-04-22 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 0.9 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 95.890, 64.210, 87.570 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.830 - 1.010 |
| R-factor | 0.118 |
| Rwork | 0.117 |
| R-free | 0.13646 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4za9 |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.021 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.830 | 1.046 |
| High resolution limit [Å] | 1.010 | 1.010 |
| Number of reflections | 270737 | 22981 |
| <I/σ(I)> | 7.5 | 1.07 |
| Completeness [%] | 96.1 | 82.3 |
| Redundancy | 4.1 | 2.7 |
| CC(1/2) | 0.996 | 0.536 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.2 M POTASSIUM THIOCYANATE, BIS-TRIS PROPANE 6.5, 20 % W/V PEG 3350 |
