9W30

Crystal structure of feruloyl esterase from Clostridium acetobutylicum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-01-09
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9792
Spacegroup name	P 41
Unit cell lengths	69.260, 69.260, 213.116
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.970 - 2.450
R-factor	0.2054
Rwork	0.203
R-free	0.25640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.483
Data reduction software	HKL-3000 (version 723)
Data scaling software	HKL-3000 (version 723)
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.970	2.540
High resolution limit [Å]	2.450	2.450
Rmerge	0.129	0.411
Rmeas	0.136	0.435
Rpim	0.045	0.143
Number of reflections	36468	3575
<I/σ(I)>	16.57	4.81
Completeness [%]	98.8	97.24
Redundancy	9.6	9.2
CC(1/2)	0.988	0.969

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	300	Bis Tris, PEG3350, MgCl2