1BOZ

STRUCTURE-BASED DESIGN AND SYNTHESIS OF LIPOPHILIC 2,4-DIAMINO-6-SUBSTITUTED QUINAZOLINES AND THEIR EVALUATION AS INHIBITORS OF DIHYDROFOLATE REDUCTASE AND POTENTIAL ANTITUMOR AGENTS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	287
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS
Spacegroup name	H 3
Unit cell lengths	86.259, 86.259, 77.637
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	8.000 - 2.100
R-factor	0.202 *
Rwork	0.202
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	0.050
Data scaling software	SCALEPACK
Refinement software	PROLSQ

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.000
High resolution limit [Å]	2.100	2.000 *
Rmerge	0.050 *	0.125
Number of reflections	9706
Completeness [%]	86.4 *	63.6 *
Redundancy	2.5	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7 *	4 *	pH 6.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	ammonium sulfate	62 (%)
2	1	drop	phosphate	0.1 (M)