8AUO

OPR3 Y370F variant in complex with 2-methoxyethyl (Z)-2-(hydroxyimino)-3-oxobutanoate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-06
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.967700
Spacegroup name	P 1 21 1
Unit cell lengths	49.174, 92.222, 90.257
Unit cell angles	90.00, 99.25, 90.00

Refinement procedure

Resolution	45.830 - 1.580
R-factor	0.167
Rwork	0.167
R-free	0.18350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hgs
RMSD bond length	0.006
RMSD bond angle	0.873
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.830	1.636
High resolution limit [Å]	1.580	1.580
Number of reflections	106577	10783
<I/σ(I)>	12.05
Completeness [%]	98.1
Redundancy	3.5
CC(1/2)	0.996	0.762

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	100 mM (Tris (base); BICINE) pH 8.5; 20 mM 1,6-Hexanediol; 20 mM 1-Butanol 20 mM 1,2-Propanediol; 20 mM 2-Propanol; 20 mM 1,4-Butanediol; 20 mM 1,3-Propanediol; 20% v/v PEG 500* MME; 10 % w/v PEG 20000