8IYC

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	2022-02-05
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	37.378, 65.258, 95.381
Unit cell angles	90.00, 97.00, 90.00

Refinement procedure

Resolution	32.630 - 1.550
R-factor	0.1365
Rwork	0.134
R-free	0.18570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8iy8
RMSD bond length	0.006
RMSD bond angle	0.801
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	1.640
High resolution limit [Å]	1.550	1.550
Rmerge	0.029	0.238
Rmeas	0.033	0.272
Number of reflections	65419	10051
<I/σ(I)>	26.05	4.61
Completeness [%]	98.2	93.5
Redundancy	4.51	4.01
CC(1/2)	1.000	0.955

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	0.2 M Ammonium acetate, 0.1 M sodium acetate, 30%(w/v) PEG 4000, 10 mM sinapic acid