1JU6

Human Thymidylate Synthase Complex with dUMP and LY231514, A Pyrrolo(2,3-d)pyrimidine-based Antifolate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	103.2
Detector technology	IMAGE PLATE
Collection date	1997-09-01
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54178
Spacegroup name	P 1
Unit cell lengths	68.138, 69.633, 73.958
Unit cell angles	71.67, 85.72, 75.11

Refinement procedure

Resolution	22.950 - 2.890
R-factor	0.239
Rwork	0.236
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	thymidylate synthase portion of the Leishmania major DHFR-TS bifunctional enzyme
RMSD bond length	0.008
RMSD bond angle	1.500
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.000	2.880
High resolution limit [Å]	2.800	2.800
Rmerge	0.138	0.333
Number of reflections	24659
<I/σ(I)>	7.4	2
Completeness [%]	88.0	74
Redundancy	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	296	PEG-monomethyl ether 5000, sodium cacodylate, ammonium sulfate, KCL, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 296K
1	VAPOR DIFFUSION, HANGING DROP	6.5	296	PEG-monomethyl ether 5000, sodium cacodylate, ammonium sulfate, KCL, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 296K