1N2V

Crystal Structure of TGT in complex with 2-Butyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-09-28
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	91.060, 64.380, 70.770
Unit cell angles	90.00, 96.50, 90.00

Refinement procedure

Resolution	30.000 - 2.100
Rwork	0.188
R-free	0.23300
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	1.209
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.095 *	0.302 *
Total number of observations	87053 *
Number of reflections	23882 *
<I/σ(I)>	13.6
Completeness [%]	99.8	99.4
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5 *	25 *	Romier, C., (1996) Proteins: Struct.,Funct., Genet., 24, 516. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	Tris-HCl	100 (mM)
2	1	reservoir	PEG8000	13 (%)
3	1	reservoir	dithiothreitol	1 (mM)
4	1	reservoir	agarose	0.2 (%)
5	1	drop	HEPES	10 (mM)	pH7.5
6	1	drop		2 (M)
7	1	drop	dithiothreitol	1 (mM)
8	1	drop	protein	12 (mg/ml)