6R32

Aspergillus niger ferrulic acid decarboxylase (Fdc) in complex with the covalent adduct formed between prFMN cofactor and phenylpropiolic acid (Int1')

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	95.808, 64.265, 87.726
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.700 - 1.210
R-factor	0.131
Rwork	0.130
R-free	0.15900
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4za9
RMSD bond length	0.023
RMSD bond angle	1.859
Data reduction software	xia2
Data scaling software	xia2
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.700	1.250
High resolution limit [Å]	1.210	1.210
Number of reflections	164574	16289
<I/σ(I)>	7.38	1.74
Completeness [%]	99.7	99.8
Redundancy	4.3
CC(1/2)		0.554

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