8B4U

The crystal structure of PET46, a PETase enzyme from Candidatus bathyarchaeota

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 61 2 2
Unit cell lengths	79.292, 79.292, 171.546
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.380 - 1.710
R-factor	0.1534
Rwork	0.152
R-free	0.17270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	alphafold model
RMSD bond length	0.011
RMSD bond angle	1.013
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.670	1.740
High resolution limit [Å]	1.710	1.710
Rmerge	0.066
Number of reflections	34960	1831
<I/σ(I)>	15.7
Completeness [%]	99.4
Redundancy	8.5
CC(1/2)	0.999	0.559

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		285	325 mM (NH4)H2PO4