8OEH

Aspergillus niger ferulic acid decarboxylase (Fdc) C122-S261C (DB3) variant in complex with prenylated flavin

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	2021-09-11
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 2
Unit cell lengths	95.640, 63.040, 87.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.870 - 1.770
R-factor	0.19563
Rwork	0.193
R-free	0.23694
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.550
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.5.0026)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.820	1.790
High resolution limit [Å]	1.760	1.760
Number of reflections	53016	2614
<I/σ(I)>	5.3
Completeness [%]	100.0
Redundancy	13.6
CC(1/2)	1.000	0.300

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	BIS-TRIS propane, potassium thiocyanate, PEG 3350