1Q65

CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2,6-DIAMINO-8-(2-dimethylaminoethylsulfanylmethyl)-3H-QUINAZOLIN-4-ONE crystallized at pH 5.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1999-07-28
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	91.390, 64.470, 71.030
Unit cell angles	90.00, 96.41, 90.00

Refinement procedure

Resolution	40.000 - 2.100
R-factor	0.184
Rwork	0.184
R-free	0.23600
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1pud
RMSD bond length	0.005
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.260
High resolution limit [Å]	2.100	2.100
Number of reflections	24075
Completeness [%]	100.0	100
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	295	PEG 8000, TRIS, DMSO, DTT, pH 5.50, VAPOR DIFFUSION, HANGING DROP, temperature 295K