8EU1

Ancestral PETase 35_442 Mutant F93L

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)	0.9536
Spacegroup name	C 2 2 2
Unit cell lengths	69.920, 148.624, 55.893
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.270 - 2.230
R-factor	0.2457
Rwork	0.243
R-free	0.29410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qgc
Data reduction software	xia2
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.270	63.270	2.300
High resolution limit [Å]	2.230	8.920	2.230
Rmerge	1.086	0.111	6.663
Rmeas	1.146	0.117	7.277
Rpim	0.348	0.037	2.708
Total number of observations	183624	3218	12701
Number of reflections	14586	275	1307
<I/σ(I)>	4.8	15.6	1.1
Completeness [%]	99.8	99.8	99.3
Redundancy	12.6	11.7	9.7
CC(1/2)	0.644	0.985	0.419

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 potassium phosphate