8UQZ

Round 18 Arylesterase Variant of Phosphotriesterase Bound to Gadolinium(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)	1.3051
Spacegroup name	P 21 21 2
Unit cell lengths	85.714, 86.138, 89.247
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.860 - 1.610
R-factor	0.1716
Rwork	0.170
R-free	0.19510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.928
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]	44.620	1.640
High resolution limit [Å]	1.610	1.610
Rmerge	0.132	4.232
Rmeas	0.133	4.291
Rpim	0.021	0.698
Total number of observations	3380001	145095
Number of reflections	84562	3978
<I/σ(I)>	21.2	1.7
Completeness [%]	98.3
Redundancy	40	36.5
CC(1/2)	0.999	0.662

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