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CRYSTAL STRUCTURE OF HUMAN THYMIDYLATE SYNTHASE, TERNARY COMPLEX WITH DUMP AND TOMUDEX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-07-01
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	89.689, 89.689, 142.129
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.500
R-factor	0.207 *
Rwork	0.207
R-free	0.26200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	human TS 1HZW
RMSD bond length	0.007
RMSD bond angle	22.700 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (0.9)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.083	0.490
Completeness [%]	92.8	87.9 *
Redundancy	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1 *	22 *	PEG 3350, potassium phosphate DTT, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	15 (mg/ml)
2	1	reservoir	PEG3350	30 (%(w/v))
3	1	reservoir	potassium phosphate	0.08 (M)
4	1	reservoir	dithiothreitol	10 (mM)