9HUN

Crystal structure of feruloyl esterase from Fusarium oxysporum G122S variant in complex with benzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	68.004, 89.934, 115.148
Unit cell angles	90.00, 103.77, 90.00

Refinement procedure

Resolution	70.184 - 1.710
Rwork	0.161
R-free	0.19300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.990
Data reduction software	XDS
Data scaling software	Aimless (8.0.016)
Phasing software	PHASER (8.0.016)
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.930	1.740
High resolution limit [Å]	1.710	1.710
Rmerge	0.065	0.537
Rmeas	0.090	0.731
Rpim	0.062	0.493
Number of reflections	143024	7131
<I/σ(I)>	7.5	1.5
Completeness [%]	98.6	99.2
Redundancy	3.4	3.4
CC(1/2)	0.995	0.812

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	PEG 400, Tris-HCl pH 8.5