8EKG

MHETase variant Thr159Val, Met192Tyr, Tyr252Phe, Tyr503Trp

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 1
Unit cell lengths	63.967, 120.514, 126.290
Unit cell angles	90.44, 95.15, 90.20

Refinement procedure

Resolution	43.870 - 2.650
R-factor	0.1867
Rwork	0.184
R-free	0.24080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qz4
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.870	43.870	2.700
High resolution limit [Å]	2.650	14.510	2.650
Rmerge	0.112	0.018	0.836
Rmeas	0.158	0.026	1.182
Rpim	0.112	0.018	0.835
Total number of observations	191573	1121	9673
Number of reflections	104762	611	5197
<I/σ(I)>	4.5	13	1
Completeness [%]	96.0	90.4	96.6
Redundancy	1.8	1.8	1.9
CC(1/2)	0.986	0.998	0.354

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.3	291	20% PEG 6000, 0.2 M MgCl2, 0.1 M HEPES pH 7.3