8J17

Crystal structure of IsPETase variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	C 2 2 21
Unit cell lengths	52.560, 233.800, 163.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.920 - 1.970
R-factor	0.1774
Rwork	0.175
R-free	0.21310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.824
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.450	2.020
High resolution limit [Å]	1.970	1.970
Number of reflections	71765	5267
<I/σ(I)>	14.7
Completeness [%]	99.8
Redundancy	11.4
CC(1/2)	0.998	0.672

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	100mM MES-NaOH, 1.7M MgSO4