8OTU

The crystal structure of PET44, a PETase enzyme from Alkalilimnicola ehrlichii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	141.133, 45.660, 84.187
Unit cell angles	90.00, 97.83, 90.00

Refinement procedure

Resolution	50.310 - 1.400
R-factor	0.1328
Rwork	0.132
R-free	0.14980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.157
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]	57.580	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.036	0.565
Number of reflections	100380	3171
<I/σ(I)>	21.9
Completeness [%]	95.9
Redundancy	6.6
CC(1/2)	1.000	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		285	0.1 M HEPES pH 7.5, 10% (w/v) PEG 8000, 10% ethylene glycol