8ETX

Ancestral PETase 55_547

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	2022-04-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	C 2 2 2
Unit cell lengths	70.166, 150.574, 55.691
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.900 - 1.750
R-factor	0.1672
Rwork	0.166
R-free	0.19370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qgc
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.900	41.900	1.780
High resolution limit [Å]	1.750	9.090	1.750
Rmerge	0.159	0.065	2.422
Rmeas	0.168	0.070	2.551
Rpim	0.053	0.024	0.795
Total number of observations	300463	2085	16743
Number of reflections	30223	257	1637
<I/σ(I)>	9.1	28.3	1
Completeness [%]	100.0	99.1	100
Redundancy	9.9	8.1	10.2
CC(1/2)	0.997	0.997	0.442

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	20% PEG 3350, 0.1M Bis Tris Propane pH 7.5, 0.2M Potassium Sodium Tartrate