8WDM

Crystal structure of a novel PU plastic degradation enzyme from Thermaerobacter marianensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17UM
Synchrotron site	SSRF
Beamline	BL17UM
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979191
Spacegroup name	P 61
Unit cell lengths	81.879, 81.879, 667.347
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.580 - 2.200
R-factor	0.233
Rwork	0.231
R-free	0.26520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.285
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]	48.600	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.314	1.394
Rmeas	0.321	1.429
Rpim	0.069	0.315
Total number of observations	2795185	127078
Number of reflections	127917	6278
<I/σ(I)>	8.7	1.1
Completeness [%]	99.9
Redundancy	21.9	20.2
CC(1/2)	0.993	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	298	1M Na+/K+HPO4, pH 7.2