1Q66

CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2-AMINO-6-AMINOMETHYL-8-phenylsulfanylmethyl-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	2001-07-30
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	91.400, 65.090, 69.850
Unit cell angles	90.00, 95.85, 90.00

Refinement procedure

Resolution	40.000 - 1.750
R-factor	0.189
Rwork	0.189
R-free	0.21000
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1pud
RMSD bond length	0.005
RMSD bond angle	1.100
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	1.830
High resolution limit [Å]	1.750	1.750
Number of reflections	38581
Completeness [%]	93.9	90.5
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