3OX2

X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2007-12-13
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	56.685, 83.880, 107.209
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.410
R-factor	0.167
Rwork	0.164
R-free	0.23450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.951
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.080	50.000	2.490
High resolution limit [Å]	2.400	5.170	2.400
Rmerge	0.125	0.085	0.403
Number of reflections	20400
<I/σ(I)>	8.8
Completeness [%]	99.8	100	99
Redundancy	7.2	7.2	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	298	1.3 M ammonium sulfate, 0.1 M Bis-Tris, 0.1 M NaCl, 5 mM DTT, 12 M FAD, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 298K