8JH8

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]	100
Detector technology	PIXEL
Collection date	2021-02-23
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	99.516, 37.738, 77.709
Unit cell angles	90.00, 125.93, 90.00

Refinement procedure

Resolution	37.780 - 1.550
R-factor	0.1525
Rwork	0.149
R-free	0.22390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.005
RMSD bond angle	0.734
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	0.047	0.293
Rmeas	0.051	0.345
Number of reflections	33128	4350
<I/σ(I)>	18.61	2.84
Completeness [%]	95.9	95.9
Redundancy	5.23	3.46
CC(1/2)	0.999	0.875

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, 30% (w/v) PEG4,000