1JUT

E. coli Thymidylate Synthase Bound to dUMP and LY338529, A Pyrrolo(2,3-d)pyrimidine-based Antifolate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	296
Detector technology	IMAGE PLATE
Collection date	1998-04-28
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54178
Spacegroup name	P 63
Unit cell lengths	125.800, 125.800, 67.063
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.590 - 2.700
R-factor	0.22
Rwork	0.218
R-free	0.25000
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2kce
RMSD bond length	0.009
RMSD bond angle	1.800
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.163	0.599 *
Total number of observations	97881 *
Number of reflections	16866
<I/σ(I)>	8	1.9
Completeness [%]	100.0	99
Redundancy	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5 *	296	KPO4, MgCl2, DTT, EDTA, ammonium sulphate, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 296K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5-10 (mg/ml)
2	1	reservoir	PEG5000 MME	30 (%(w/v))
3	1	reservoir	sodium cacodylate	0.1 (M)	pH6.5
4	1	reservoir	ammonium sulfate	0.2 (M)
5	1	reservoir		0.5 (M)