8IY8

Structure insight into substrate recognition and catalysis by feruloyl esterase from Aspergillus sydowii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-17
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	48.134, 75.659, 135.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.250 - 1.500
R-factor	0.1192
Rwork	0.117
R-free	0.16350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5x6s
RMSD bond length	0.005
RMSD bond angle	0.740
Data reduction software	XDS (Jan10, 2022)
Data scaling software	XDS (Jan10, 2022)
Phasing software	MOLREP (11.7.01)
Refinement software	PHENIX (1.20)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.590
High resolution limit [Å]	1.500	1.500
Rmerge	0.033	0.253
Rmeas	0.036	0.281
Number of reflections	79279	11927
<I/σ(I)>	31.45	4.87
Completeness [%]	98.8	95
Redundancy	7.03	5.09
CC(1/2)	1.000	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	Ammonium acetate, sodium acetate, PEG 4000