6LLC

Discovery of A Dual Inhibitor of NQO1 and GSTP1 for Treating Malignant Glioblastoma

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-09
Detector	DECTRIS PILATUS3 R CdTe 300K-W
Wavelength(s)	1
Spacegroup name	P 41
Unit cell lengths	147.882, 147.882, 209.791
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.576 - 2.501
R-factor	0.2228
Rwork	0.222
R-free	0.26450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2f1o
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.660	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.111	0.635
Rmeas	0.120	0.776
Rpim	0.046	0.281
Number of reflections	154628	7739
<I/σ(I)>	13.89
Completeness [%]	99.8
Redundancy	6.8
CC(1/2)	0.991	0.776

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.2M Lithium Sulfate,1.8M Ammonium Sulfate,0.1M Imidazole