1JG0

Crystal structure of Escherichia coli thymidylate synthase complexed with 2'-deoxyuridine-5'-monophosphate and N,O-didansyl-L-tyrosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1999-05-26
Detector	MARRESEARCH
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	53.797, 87.062, 127.461
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.420 - 2.000
R-factor	0.212 *
Rwork	0.212
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1SYN WITH WATER AND LIGANDS REMOVED FROM THE MODEL
RMSD bond length	0.009
RMSD bond angle	24.300 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.420	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.097	0.428
Total number of observations	333240 *
Number of reflections	41069
<I/σ(I)>	15.8	4.06
Completeness [%]	99.6	100
Redundancy	8.1	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	18-20% PEG 4000, 0.2 M sodium acetate, 0.1 M Tris, 5 mM dithiothreitol, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	6 (mg/ml)
2	1	drop	PEG4000	18-20 (%)
3	1	drop	sodium acetate	0.2 (M)
4	1	drop	Tris-Cl	0.1 (M)	pH8.5
5	1	drop	dithiothreitol	5 (mM)
6	1	reservoir	dUMP	1 (mM)
7	1	reservoir	DDT	0.080 (mM)