8A2C

The crystal structure of the S178A mutant of PET40, a PETase enzyme from an unclassified Amycolatopsis

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	2022-04-22
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.8856
Spacegroup name	P 1 21 1
Unit cell lengths	46.038, 110.002, 47.962
Unit cell angles	90.00, 95.74, 90.00

Refinement procedure

Resolution	31.510 - 1.600
R-factor	0.1475
Rwork	0.146
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	alphafold model
RMSD bond length	0.011
RMSD bond angle	1.140
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]	110.000	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.075	0.741
Number of reflections	61003	2989
<I/σ(I)>	7.3
Completeness [%]	97.7
Redundancy	3
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		285	0.2 M Magnesium chloride hexahydrate, 10% v/v Ethylenglycol, 0.1 M HEPES pH 7.5, 15% v/v PEG Smear medium, 5% v/v 2-Propanol