8GU4

Poly(ethylene terephthalate) hydrolase (IsPETase)-linker

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-18
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97864
Spacegroup name	P 21 21 21
Unit cell lengths	50.790, 59.940, 77.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.950 - 1.500
R-factor	0.1587
Rwork	0.157
R-free	0.18960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xjh
Data scaling software	Aimless (0.7.7)
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.460	42.460	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.203	0.052	0.758
Rmeas	0.213	0.055	0.801
Rpim	0.061	0.016	0.249
Total number of observations	463797	5995	25840
Number of reflections	37971	507	2665
<I/σ(I)>	14.4	27.7	4.1
Completeness [%]	98.6	99.6	95.3
Redundancy	12.2	11.8	9.7
CC(1/2)	0.996	0.997	0.866

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		289	10 % w/v PEG 8000, 100 mM MES, Sodium Hydroxide, pH 6.0 200 mM Zinc Acetate