8GU5

Wild type poly(ethylene terephthalate) hydrolase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-21
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.97861
Spacegroup name	P 21 21 21
Unit cell lengths	51.438, 55.454, 85.458
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.520 - 2.020
R-factor	0.1812
Rwork	0.179
R-free	0.21890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xjh
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.172	0.089
Rmeas	0.174	0.100
Rpim	0.090	0.045	0.582
Total number of observations	90297
Number of reflections	16412	921	809
<I/σ(I)>	5.3
Completeness [%]	99.7	99.7	99.9
Redundancy	5.5	4.8	5.5
CC(1/2)		0.992	0.655

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.5	289	0.2 M Calcium chloride dihydrate, 0.1 M HEPES sodium pH 7.5, 28 % v/v Polyethylene glycol 400