10QV

Crystal Structure of NQO1 Complexed with S-Warfarin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	298
Detector technology	PIXEL
Collection date	2025-12-06
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	60.582, 105.587, 197.102
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.050 - 1.900
R-factor	0.181
Rwork	0.178
R-free	0.22880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.541
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHENIX
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	98.551	5.776
High resolution limit [Å]	1.897	1.897
Number of reflections	77320	3867
<I/σ(I)>	9.3
Completeness [%]	95.0
Redundancy	13.9
CC(1/2)	0.978	0.273

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	20% PEG 3350, 200 mM potassium sodium tartrate pH 7.5