8ETY

Ancestral PETase 35_442

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	C 2 2 2
Unit cell lengths	69.759, 148.498, 55.554
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.370 - 1.540
R-factor	0.1709
Rwork	0.169
R-free	0.19910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qgc
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.370	40.370	1.570
High resolution limit [Å]	1.540	8.440	1.540
Rmerge	0.188	0.064	5.988
Rmeas	0.196	0.067	6.232
Rpim	0.054	0.019	1.715
Total number of observations	559191	3537	28199
Number of reflections	43143	312	2112
<I/σ(I)>	10.6	34.1	1
Completeness [%]	100.0	98.9	100
Redundancy	13	11.3	13.4
CC(1/2)	0.998	0.998	0.385

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	20% PEG 3350, 0.1M Bis Tris Propane pH 6.5, 0.2M Sodium malonate