1N5X

Xanthine Dehydrogenase from Bovine Milk with Inhibitor TEI-6720 Bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL40B2
Synchrotron site	SPring-8
Beamline	BL40B2
Temperature [K]	100
Detector technology	CCD
Collection date	2002-03-22
Detector	ADSC QUANTUM 4r
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	168.269, 124.659, 147.325
Unit cell angles	90.00, 90.99, 90.00

Refinement procedure

Resolution	20.000 - 2.800
R-factor	0.244 *
Rwork	0.244
R-free	0.27500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 1FO4
RMSD bond length	0.010
RMSD bond angle	23.400 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	EPMR
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.850
High resolution limit [Å]	2.800	2.800
Rmerge	0.116 *	0.438 *
Number of reflections	74031
<I/σ(I)>	9.59	2.17
Completeness [%]	99.0 *	98.3 *
Redundancy	3.24	2.84

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *		20 *	PEG4000, DTT, Glycerol, Batch Slide, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	enzyme	7.5 (mg/ml)
2	1	2	potassium phosphate	50 (mM)	pH6.5
3	1	2	dithiothreitol	5 (mM)
4	1	2	salicylate	1 (mM)
5	1	2	EDTA	0.2 (mM)
6	1	2	glycerol	30 (%)
7	1	2	TEI-6720	0.5 (mM)
8	1	2	PEG4000	6-10 (%(w/v))