1S3Y

Structure Determination of Tetrahydroquinazoline Antifolates in Complex with Human and Pneumocystis carinii Dihydrofolate Reductase: Correlations of Enzyme Selectivity and Stereochemistry

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1998-01-29
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418,1.5621,1.7321
Spacegroup name	P 1 21 1
Unit cell lengths	37.359, 43.286, 61.397
Unit cell angles	90.00, 94.65, 90.00

Refinement procedure

Resolution	50.000 - 2.250
R-factor	0.233
Rwork	0.233
R-free	0.28900
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.220
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.330
High resolution limit [Å]	2.250	2.250
Rmerge		0.177
Number of reflections	6996
Completeness [%]	73.9	76.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	thermal gradient	6	298	50 mM MES, 100 mM KCl, pH 6.0, thermal gradient, temperature 298K