9PM2

Crystal structure of an engineered PETase, EV3, derived from Thermobifida fusca cutinase (TfCut2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97946
Spacegroup name	P 61
Unit cell lengths	193.600, 193.600, 52.820
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.460 - 1.700
R-factor	0.14395
Rwork	0.143
R-free	0.16741
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.855
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.500	38.500	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.204	0.084	2.760
Rmeas	0.208	0.086	2.813
Number of reflections	123744	1485	9056
<I/σ(I)>	12.23
Completeness [%]	99.2
Redundancy	27.6
CC(1/2)	0.998	0.998	0.606

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.2Ammonium sulfate, 0.1 Tris(8.0), 20% PEG Smear Broad