8H83

Crystal structure of a IsPETase variant V22 from Ideonella sakaiensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 2 21 21
Unit cell lengths	51.234, 80.656, 134.764
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.890 - 1.920
R-factor	0.193
Rwork	0.192
R-free	0.20770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xh3
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.000
High resolution limit [Å]	1.920	4.160	1.930
Rmerge	0.218	0.072	1.516
Rmeas	0.227	0.075	1.615
Rpim	0.062	0.020	0.538
Number of reflections	43072	4586	4220
<I/σ(I)>	3.4
Completeness [%]	99.9	100	99.4
Redundancy	13	13.8	8.7
CC(1/2)		0.999	0.548

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	1.0 M sodium citrate, 0.1 M Imidazole pH 8.0