36BZ

Crystal structure of QUI1 complexed with quinine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-07-18
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.968
Spacegroup name	C 1 2 1
Unit cell lengths	94.739, 39.733, 105.618
Unit cell angles	90.00, 113.13, 90.00

Refinement procedure

Resolution	48.560 - 1.770
R-factor	0.2266
Rwork	0.224
R-free	0.27050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.804
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHENIX (2.0.5761)
Refinement software	PHENIX (2.0.5761)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.560	1.800
High resolution limit [Å]	1.770	1.770
Rmerge	0.134	0.879
Rmeas	0.155	1.001
Rpim	0.076	0.472
Number of reflections	35307	1710
<I/σ(I)>	11.9	1.5
Completeness [%]	99.1	98.79
Redundancy	4.2	4.2
CC(1/2)	0.987	0.619

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	6mg/mL protein in 200mM NaCl, 8% PEG6000, 30mM MES pH 6.0, 60mM potassium iodide