6R2P

Aspergillus niger ferulic acid decarboxylase (Fdc) in complex with FMN and cinnamic acid

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	2017-02-25
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.98
Spacegroup name	P 21 21 2
Unit cell lengths	95.895, 63.835, 87.651
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.140 - 1.260
R-factor	0.15268
Rwork	0.151
R-free	0.18701
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4za9
RMSD bond length	0.028
RMSD bond angle	2.546
Data reduction software	XDS
Data scaling software	XDS
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.140	1.305
High resolution limit [Å]	1.260	1.260
Rmerge	0.084	0.638
Number of reflections	144955	14323
<I/σ(I)>	8.65	1.66
Completeness [%]	98.9	97.55
Redundancy	4.3	4.1
CC(1/2)	0.998	0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M POTASSIUM THIOCYANATE, BIS-TRIS REMARK 280 PROPANE 6.5, 20 % W/V PEG 3350