6R2R

Aspergillus niger ferulic acid decarboxylase (Fdc) in complex with prFMN (purified in dark) and alphafluorocinnamic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-25
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.916
Spacegroup name	P 21 21 2
Unit cell lengths	95.681, 63.945, 87.573
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.640 - 1.130
R-factor	0.12027
Rwork	0.119
R-free	0.14184
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4za9
RMSD bond length	0.016
RMSD bond angle	1.891
Data reduction software	xia2
Data scaling software	xia2
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.640	1.142
High resolution limit [Å]	1.103	1.103
Rmerge	0.065	0.580
Number of reflections	190502	13020
<I/σ(I)>	10.7	2
Completeness [%]	88.4	61.06
Redundancy	5	4.3
CC(1/2)	0.998	0.702

Crystallization Conditions

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