8UQY

Round 18 Arylesterase Variant of Phosphotriesterase Bound to Europium(III) Measured at 9.5 keV

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	2023-02-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.305
Spacegroup name	P 21 21 2
Unit cell lengths	85.511, 85.889, 89.338
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.940 - 1.780
R-factor	0.1633
Rwork	0.161
R-free	0.20050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	0.987
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.670	1.820
High resolution limit [Å]	1.780	1.780
Rmerge	0.109	3.131
Rmeas	0.111	3.204
Rpim	0.022	0.668
Total number of observations	1673385	79796
Number of reflections	63759	3593
<I/σ(I)>	18.7	1.2
Completeness [%]	100.0
Redundancy	26.2	22.2
CC(1/2)	0.999	0.655

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	100 mM Sodium cacodylate, 14% (v/v) MPD, pH 6.5