6LLX

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-03
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.9789
Spacegroup name	P 21 21 21
Unit cell lengths	69.655, 82.179, 89.324
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.110 - 1.581
R-factor	0.2007
Rwork	0.200
R-free	0.22290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gus
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]	50.000	1.610
High resolution limit [Å]	1.580	1.580
Rmerge	0.105	0.213
Rmeas	0.118	0.238
Rpim	0.053	0.104
Number of reflections	70461	3455
<I/σ(I)>	32.61
Completeness [%]	99.7	99.4
Redundancy	5.4	5.2
CC(1/2)	0.988	0.952

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M MES PH5.8 ,30% PEG6000 ,10mM DTT