7XTW

The structure of IsPETase in complex with MHET

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	LIQUID ANODE
Source details	BRUKER METALJET
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-12
Detector	Bruker PHOTON III
Wavelength(s)	1.34138
Spacegroup name	P 21 21 21
Unit cell lengths	50.836, 50.889, 84.097
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.970 - 1.910
R-factor	0.1372
Rwork	0.136
R-free	0.14940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xg0
Data reduction software	SAINT
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.970	1.940
High resolution limit [Å]	1.910	1.910
Rmerge	0.052	0.142
Number of reflections	32588	762
<I/σ(I)>	22.91	9.5
Completeness [%]	99.8	98.3
Redundancy	6.12	5.47
CC(1/2)		0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	8	298	1.6 M Ammonium Sulfate; 0.1 M Tris pH 8.0; 15% glycerol