8JH9

Structure-based characterization and improvement of an enzymatic activity of Acremonium alcalophilum feruloyl esterase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	293
Detector technology	PIXEL
Collection date	2022-02-05
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	101.274, 38.572, 77.878
Unit cell angles	90.00, 125.56, 90.00

Refinement procedure

Resolution	41.190 - 2.000
R-factor	0.1344
Rwork	0.132
R-free	0.18230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8jh8
RMSD bond length	0.006
RMSD bond angle	0.769
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	2.120
High resolution limit [Å]	2.000	2.000
Rmerge	0.033	0.133
Rmeas	0.038	0.157
Number of reflections	16580	2438
<I/σ(I)>	30.63	10.18
Completeness [%]	97.7	89.8
Redundancy	4.21	3.19
CC(1/2)	0.999	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2 M MgCl2, 0.1 M Tris-HCl, and 30% (w/v) PEG4,000