6R3I

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

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	2018-08-04
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.976
Spacegroup name	P 21 21 2
Unit cell lengths	96.196, 64.079, 87.508
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.730 - 1.140
R-factor	0.12577
Rwork	0.125
R-free	0.14599
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4za9
RMSD bond length	0.033
RMSD bond angle	2.525
Data reduction software	xia2
Data scaling software	xia2
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.730	1.180
High resolution limit [Å]	1.140	1.140
Number of reflections	195884	19153
<I/σ(I)>	9.05	2.09
Completeness [%]	99.6	98.3
Redundancy	4.8
CC(1/2)	0.997	0.785

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