8D1D

PROSS PETase

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	2021-07-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	136.586, 159.173, 45.043
Unit cell angles	90.00, 90.07, 90.00

Refinement procedure

Resolution	39.790 - 1.420
R-factor	0.1999
Rwork	0.198
R-free	0.23390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xjh
RMSD bond length	0.008
RMSD bond angle	0.946
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.040	1.450
High resolution limit [Å]	1.420	1.420
Rmerge	0.147	0.929
Rpim	0.065
Number of reflections	177110	8075
<I/σ(I)>	7.2	1.3
Completeness [%]	98.7
Redundancy	6.6
CC(1/2)	0.990	0.542

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	20% v/v glycerol, 0.08 M sodium cacodylate, 14.4% w/v PEG 8K, 0.16M calcium acetate, pH 6.5