1LY4

Analysis of quinazoline and PYRIDO[2,3D]PYRIMIDINE N9-C10 reversed bridge antifolates in complex with NADP+ and Pneumocystis carinii 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	1998-02-09
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418,1.5621,1.7321
Spacegroup name	P 1 21 1
Unit cell lengths	37.047, 43.128, 60.730
Unit cell angles	90.00, 94.60, 90.00

Refinement procedure

Resolution	8.000 - 2.100
Rwork	0.193
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cd2
RMSD bond length	0.020
RMSD bond angle	0.063
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PROTEIN
Refinement software	PROLSQ

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	8.000	2.100
High resolution limit [Å]	2.100	2.000
Rmerge	0.066 *
Number of reflections	8544
Completeness [%]	94.2	69.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	6	277 *	MES/KCl, PEG 2000, pH 6.0, VAPOR DIFFUSION, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	MES	50 (mM)	pH6.0
2	1	1		100 (mM)
3	1	1	protein	12.8 (mg/ml)
4	1	2	PEG2000	50 (%(w/v))
5	1	2	MES	50 (mM)	pH6.0
6	1	2		100 (mM)