7CEH

Crystal structure of PET-degrading cutinase Cut190 S176A/S226P/R228S/ mutant with the C-terminal three residues deletion in ligand ejecting form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	36.420, 49.101, 122.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.600 - 1.090
R-factor	0.1324
Rwork	0.131
R-free	0.15250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wfi
RMSD bond length	0.004
RMSD bond angle	0.828
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.130
High resolution limit [Å]	1.090	1.090
Number of reflections	87545	5471
<I/σ(I)>	19.7	2
Completeness [%]	94.7
Redundancy	20
CC(1/2)	0.999	0.689

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	100mM Tris-HCl, 22% w/v PEG 8000