6R34

Aspergillus niger ferulic acid decarboxylase (Fdc) in complex with the covalent adduct formed between prFMN cofactor and phenyl acetylene (Int3')

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	2017-01-15
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.98
Spacegroup name	P 21 21 2
Unit cell lengths	96.000, 63.960, 87.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.510 - 1.100
R-factor	0.11731
Rwork	0.116
R-free	0.14059
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4za9
RMSD bond length	0.025
RMSD bond angle	2.011
Data reduction software	xia2
Data scaling software	xia2
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.510	1.139
High resolution limit [Å]	1.100	1.100
Number of reflections	211213	16681
<I/σ(I)>	9.72	1.44
Completeness [%]	96.7	77.13
Redundancy	4
CC(1/2)	0.997	0.552

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