6R3N
Aspergillus niger ferulic acid decarboxylase (Fdc) in complex with the covalent adduct formed between prFMN cofactor and butynoic acid (Int1')
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-07-20 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 95.874, 63.892, 87.714 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.860 - 1.020 |
| R-factor | 0.1355 |
| Rwork | 0.135 |
| R-free | 0.14710 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4za9 |
| RMSD bond length | 0.021 |
| RMSD bond angle | 2.084 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.860 | 1.056 |
| High resolution limit [Å] | 1.020 | 1.020 |
| Number of reflections | 237279 | 3982 |
| <I/σ(I)> | 9.3 | 1.4 |
| Completeness [%] | 87.0 | 14.7 |
| Redundancy | 4.8 | 2.4 |
| CC(1/2) | 0.995 | 0.647 |
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 |
