6R3F

Aspergillus niger ferulic acid decarboxylase (Fdc) E282Q variant in complex with the covalent adduct formed between prFMN cofactor and cinnamic acid (Int2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-25
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.969
Spacegroup name	P 21 21 2
Unit cell lengths	96.119, 64.137, 87.654
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	87.650 - 1.250
R-factor	0.13677
Rwork	0.135
R-free	0.16980
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4za9
RMSD bond length	0.035
RMSD bond angle	2.753
Data reduction software	xia2
Data scaling software	xia2
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.650	1.282
High resolution limit [Å]	1.250	1.250
Number of reflections	108947	2255
<I/σ(I)>	10.1	1.8
Completeness [%]	76.6
Redundancy	11.3
CC(1/2)	0.996	0.581

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