8ETZ

Ancestral PETase 35_442 Mutant E13D

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	69.533, 149.488, 55.634
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.710 - 1.680
R-factor	0.1556
Rwork	0.155
R-free	0.17380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qgc
Data reduction software	xia2
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]	41.710	41.710	1.710
High resolution limit [Å]	1.680	9.050	1.680
Rmerge	0.178	0.062	4.612
Rmeas	0.186	0.065	4.805
Rpim	0.052	0.019	1.339
Total number of observations	433610	2808	21611
Number of reflections	33515	255	1696
<I/σ(I)>	11.2	37.2	1
Completeness [%]	100.0	99.1	100
Redundancy	12.9	11	12.7
CC(1/2)	0.999	0.998	0.471

Crystallization Conditions

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