8UQX

Round 18 Arylesterase Variant of Apo-Phosphotriesterase 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)	1.3051
Spacegroup name	P 21 21 2
Unit cell lengths	85.868, 86.498, 89.303
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.930 - 1.520
R-factor	0.194
Rwork	0.193
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.930
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]	44.650	1.550
High resolution limit [Å]	1.520	1.520
Rmerge	0.098	3.407
Rmeas	0.100	3.473
Rpim	0.020	0.665
Total number of observations	2660079	127877
Number of reflections	101871	4875
<I/σ(I)>	15.7	1.2
Completeness [%]	99.2
Redundancy	26.1	26.2
CC(1/2)	0.999	0.475

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