1TLS

THYMIDYLATE SYNTHASE TERNARY COMPLEX WITH FDUMP AND METHYLENETETRAHYDROFOLATE

Experimental procedure

Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR571
Temperature [K]	298
Detector technology	DIFFRACTOMETER
Collection date	1996-05
Detector	ENRAF-NONIUS FAST
Spacegroup name	P 63
Unit cell lengths	126.780, 126.780, 67.710
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.800 - 2.600
R-factor	0.18 *
Rwork	0.180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	TS.FDUMP.CB3717
RMSD bond length	0.017
RMSD bond angle	0.044
Data reduction software	MADNES
Data scaling software	Agrovata
Refinement software	GPRLSA

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.800	2.770
High resolution limit [Å]	2.600	2.600
Rmerge	0.100 *	0.430 *
Total number of observations	63040 *
Number of reflections	18880
<I/σ(I)>	5.6	1
Completeness [%]	99.5	99.5
Redundancy	3.3	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5		CRYSTALLIZED BY VAPOR DIFFUSION FROM A SOLUTION OF 8MG/ML PROTEIN, 2MM FDUMP, 10MM CH2THF, 20MM PHOSPHATE PH 7.5, 4MM DTT, AND 1.05M AMMONIUM SULFATE; EQUILIBRATED AGAINST A SOLUTION OF 2.10M AMMONIUM SULFATE, 20MM PHOSPHATE PH 7.5, AND 4MM DTT., vapor diffusion

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	E. coli TS	8 (mg/ml)
2	1	drop	FdUMP	2 (mM)
3	1	drop	(6R,S)-CH2THF	1 (mM)
4	1	drop	phosphate	20 (mM)
5	1	drop	dithiothreitol	4 (mM)
6	1	drop	ammonium sulfate	1.05 (M)
7	1	reservoir	phosphate	20 (mM)
8	1	reservoir	dithiothreitol	4 (mM)
9	1	reservoir	ammonium sulfate	2.1 (M)