1PD8

Analysis of Three Crystal Structure Determinations of a 5-Methyl-6-N-Methylanilino Pyridopyrimidine Antifolate Complex with Human Dihydrofolate Reductase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1994-02-22
Detector	RIGAKU RAXIS IIC
Spacegroup name	H 3
Unit cell lengths	85.873, 85.873, 77.637
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	8.000 - 2.100
R-factor	0.197
Rwork	0.173
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hfp
RMSD bond length	0.018
RMSD bond angle	0.055
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PROTEIN
Refinement software	PROLSQ

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000 *	2.200
High resolution limit [Å]	2.000 *	2.100
Rmerge	0.055 *
Number of reflections	9056
Completeness [%]	82.6	67.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	Ammonium sulfate, 0.1 M phosphate buffer, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	phosphate	50 (mM)	pH6.8
2	1	reservoir		100 (mM)
3	1	drop	protein	10.0 (mg/ml)
4	1	drop	phosphate	0.1 (M)	pH8.0