1PD9

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
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1997-04-10
Detector	RIGAKU RAXIS IIC
Spacegroup name	H 3
Unit cell lengths	85.431, 85.431, 78.357
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	8.000 - 2.200
R-factor	0.213
Rwork	0.179
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hfp
RMSD bond length	0.019 *
RMSD bond angle	0.053
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 *	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.055 *
Number of reflections	8857
Completeness [%]	90.8	62.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	Ammonium sulfate, 0.1 M phosphate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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