1S3U

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 RU300
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1998-02-20
Detector	RIGAKU RAXIS IIC
Wavelength(s)	1.5418,1.5621,1.7321
Spacegroup name	H 3
Unit cell lengths	85.173, 85.173, 77.856
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.500
R-factor	0.165
Rwork	0.165
R-free	0.18200
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.016
RMSD bond angle	0.050
Data scaling software	SCALEPACK
Phasing software	PROTEIN
Refinement software	PROFFT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.500
High resolution limit [Å]	2.500	2.400
Rmerge	0.047
Number of reflections	7200
Completeness [%]	99.1	99.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	298	ammonium sulfate, 60-65%, 0.1 M phosphaste, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K