8AUJ

OPR3 Y190F variant in complex with ethyl (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	49.456, 92.724, 90.343
Unit cell angles	90.00, 99.31, 90.00

Refinement procedure

Resolution	40.170 - 1.570
R-factor	0.1547
Rwork	0.155
R-free	0.16340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hgs
RMSD bond length	0.005
RMSD bond angle	0.781
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.170	1.626
High resolution limit [Å]	1.570	1.570
Number of reflections	210187	21511
<I/σ(I)>	12.31
Completeness [%]	95.0
Redundancy	1.8
CC(1/2)	0.998	0.862

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 Sodium formate; 20 mM Ammonium acetate; 20 mM Sodium citrate tribasic dihydrate; 20 mM Potassium sodium tartrate tetrahydrate; 20 mM Sodium oxamate; 20% v/v Ethylene glycol; 10 % w/v PEG 8000