1KBQ

Complex of Human NAD(P)H quinone Oxidoreductase with 5-methoxy-1,2-dimethyl-3-(4-nitrophenoxymethyl)indole-4,7-dione (ES936)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	1999-09-24
Detector	BRANDEIS - B4
Spacegroup name	P 1
Unit cell lengths	55.480, 56.772, 96.907
Unit cell angles	77.25, 76.83, 86.90

Refinement procedure

Resolution	32.190 - 1.800
R-factor	0.215 *
Rwork	0.215
R-free	0.25700 *
Structure solution method	FOURIER
Starting model (for MR)	1ad4
RMSD bond length	0.008 *
RMSD bond angle	1.390 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.096 *
Number of reflections	103269
<I/σ(I)>		1
Completeness [%]	98.0	85 *
Redundancy	3.4 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8 *	25 *	Faig, M., (2000) Proc.Natl.Acad.Sci.USA, 97, 3177. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10-15 (mg/ml)
2	1	drop	Tris-HCl	25 (mM)
3	1	drop	FAD	0.005 (mM)
4	1	reservoir	PEG3350	30 (%)
5	1	reservoir	sodium acetate	200 (mM)
6	1	reservoir	sodium tricine	100 (mg/ml)
7	1	reservoir	FAD	0.012-0.024 (mM)