8C9J

Crystal structure of human NQO1 by serial femtosecond crystallography

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE MFX
Synchrotron site	SLAC LCLS
Beamline	MFX
Temperature [K]	298
Detector technology	PIXEL
Collection date	2021-05-27
Detector	SLAC ePix10k
Wavelength(s)	1.2848
Spacegroup name	P 21 21 21
Unit cell lengths	61.400, 107.600, 198.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.922 - 2.700
Rwork	0.225
R-free	0.26870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dxq
RMSD bond length	0.005
RMSD bond angle	1.162
Data reduction software	CrystFEL
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.000	2.800
High resolution limit [Å]	2.700	2.700
Number of reflections	36928	3619
<I/σ(I)>	1.9
Completeness [%]	100.0	100
Redundancy	46
CC(1/2)	0.967	0.458

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8.5	293	0.1 M Tris pH 8.5, 0.2 M sodium acetate, 20% polyethylene glycol (PEG) 3350, 20 um FAD