9ID0

XFEL structure of hNQO1 mixed with NADH in a folded orientation at 300 ms

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	EUROPEAN XFEL BEAMLINE SPB/SFX
Synchrotron site	European XFEL
Beamline	SPB/SFX
Temperature [K]	298
Detector technology	PIXEL
Collection date	2021-12-03
Detector	AGIPD
Wavelength(s)	1.3332
Spacegroup name	P 21 21 21
Unit cell lengths	61.600, 107.700, 198.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.640 - 2.510
R-factor	0.19995
Rwork	0.197
R-free	0.25490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.345
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.640	2.570
High resolution limit [Å]	2.510	2.510
Number of reflections	42064	2176
<I/σ(I)>	3.7
Completeness [%]	95.8
Redundancy	287
CC(1/2)	0.987	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8.5	293	25% PEG 3350 0.1 M Tris pH 8.5 0.2 M Sodium Acetate Protein-to-precipitant ratio: 1:3 Batch with agitation