9LI4

Study on the Mechanism of Dye Decolorizing Peroxidase Degradation of PVC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	298
Detector technology	PIXEL
Collection date	2024-03-28
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	121.634, 175.150, 78.073
Unit cell angles	90.00, 123.62, 90.00

Refinement procedure

Resolution	35.450 - 2.570
R-factor	0.2082
Rwork	0.205
R-free	0.26370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gt2
RMSD bond length	0.002
RMSD bond angle	0.565
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]	36.900	2.660
High resolution limit [Å]	2.570	2.570
Number of reflections	43164	4306
<I/σ(I)>	14.88
Completeness [%]	99.8
Redundancy	6.9
CC(1/2)	0.999	0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION, RECRYSTALLIZATION		291.15	0.2 M Potassium thiocyanate, 0.1 M Bis-Tris propane 7.5, 20 % w/v PEG 3350