8QNX

OPR3 variant with redesigned loop 6 (8aa) in complex with NADH4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	P 21 21 2
Unit cell lengths	88.010, 89.620, 49.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.010 - 1.450
R-factor	0.1484
Rwork	0.147
R-free	0.17220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.494
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER ((dev_4761))
Refinement software	PHENIX ((dev_4761: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.010	1.470
High resolution limit [Å]	1.450	1.450
Number of reflections	1752169	41437
<I/σ(I)>	23.8
Completeness [%]	93.4
Redundancy	26.8
CC(1/2)	0.999	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	100 MES/Tris, 50 mM ammonium sulfate, 8% PEG8000