7Z2V

Ferulic acid esterase variant S114A from Lactobacillus buchneri

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-15
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97629
Spacegroup name	P 43 21 2
Unit cell lengths	79.960, 79.960, 227.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.140 - 1.450
R-factor	0.1675
Rwork	0.167
R-free	0.17710
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	L. buchneri FAE
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.410	1.500
High resolution limit [Å]	1.450	1.450
Number of reflections	130627	11811
<I/σ(I)>	25.1	1.2
Completeness [%]	99.3
Redundancy	22.5
CC(1/2)	1.000	0.526

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	0.1 M sodium cacodylate pH 6.5, 0.2 M calcium acetate, 18% PEG8000