1PDB

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	1994-09-03
Detector	RIGAKU RAXIS IIC
Spacegroup name	P 43 21 2
Unit cell lengths	62.930, 62.930, 95.739
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.200
R-factor	0.25
Rwork	0.239
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hfp
RMSD bond length	0.025
RMSD bond angle	0.070
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]	2.100	2.100
Rmerge	0.068
Number of reflections	8535
Completeness [%]	80.5	51.9

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