8SPK

Crystal structure of Antarctic PET-degrading enzyme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS SIRIUS BEAMLINE MANACA
Synchrotron site	LNLS SIRIUS
Beamline	MANACA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-09
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9772
Spacegroup name	P 21 3
Unit cell lengths	131.180, 131.180, 131.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	92.760 - 1.600
R-factor	0.1544
Rwork	0.153
R-free	0.17970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.501
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	92.760	1.680
High resolution limit [Å]	1.600	1.600
Rmerge	0.272	2.195
Rmeas	0.276	2.224
Rpim	0.044	0.354
Total number of observations	3811265	565765
Number of reflections	99279	14382
<I/σ(I)>	13.3	2.4
Completeness [%]	100.0
Redundancy	38.4	39.3
CC(1/2)	0.999	0.813

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	1.4 M sodium malonate dibasic monohydrate at pH 7.0