8EU0

Ancestral PETase 35_442 Mutant E27Q

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)	0.9536
Spacegroup name	P 32 2 1
Unit cell lengths	68.372, 68.372, 214.014
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	57.070 - 2.060
R-factor	0.1913
Rwork	0.189
R-free	0.22720
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]	59.210	59.210	2.120
High resolution limit [Å]	2.060	8.980	2.060
Rmerge	0.223	0.060	3.434
Rmeas	0.229	0.062	3.525
Rpim	0.051	0.015	0.790
Total number of observations	734925	9138	55437
Number of reflections	36969	546	2809
<I/σ(I)>	8	21.7	1
Completeness [%]	100.0	99.9	100
Redundancy	19.9	16.7	19.7
CC(1/2)	0.998	0.999	0.390

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	20% PEG 3350, 0.2M Sodium fluoride