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 |