1SYN

E. COLI THYMIDYLATE SYNTHASE IN COMPLEX WITH BW1843U89 AND 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP)

Experimental procedure

Detector technology	IMAGE PLATE
Collection date	1995-05-21
Detector	RIGAKU
Wavelength(s)	1.5418
Spacegroup name	P 63
Unit cell lengths	127.346, 127.346, 68.164
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	6.000 - 2.000
R-factor	0.197 *
Rwork	0.196
R-free	0.25800
RMSD bond length	0.013
RMSD bond angle	2.760 *
Data reduction software	HKL ((DENZO))
Data scaling software	HKL ((SCALEPACK))
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.000
Rmerge	0.124
Total number of observations	213321 *
Number of reflections	42720 *
Completeness [%]	82.4
Redundancy	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.8 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	E. coli TS	4.2 (mg/ml)
2	1	drop	dUMP	0.38 (mM)
3	1	drop	BW1843U89	1.0 (mM)
4	1	drop	dithiothreitol	3.8 (mM)
5	1	drop	ammonium sulfate	1.2 (M)	pH7.8
6	1	drop	potassium phosphate	20 (mM)	used to stabilized the pH
7	1	reservoir	ammonium sulfate	2.4 (M)
8	1	reservoir	dithiothreitol	1.0 (mM)