9PM1

Crystal structure of an engineered PETase, EV2, 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 1
Unit cell lengths	42.370, 42.380, 69.180
Unit cell angles	97.96, 91.60, 101.94

Refinement procedure

Resolution	37.710 - 1.080
R-factor	0.1372
Rwork	0.136
R-free	0.15890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.266
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.710	37.710	1.110
High resolution limit [Å]	1.080	4.830	1.080
Rmerge	0.081	0.055	0.692
Rmeas	0.089	0.060	0.815
Number of reflections	178134	2213	10311
<I/σ(I)>	10.94
Completeness [%]	89.2
Redundancy	5.3
CC(1/2)	0.998	0.997	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	290	0.2M Sodium acetate, 0.1 M MES (4.6), 20% PEG 8K