1DDU

E. COLI THYMIDYLATE SYNTHASE IN COMPLEX WITH CB3717 AND 2',5'-DIDEOXYURIDINE (DDURD)

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1996-11
Detector	RIGAKU
Spacegroup name	P 63
Unit cell lengths	127.405, 127.405, 68.203
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	8.000 - 2.100
R-factor	0.188
Rwork	0.188
R-free	0.27200
Structure solution method	DIFFERENCE FOURIER
Starting model (for MR)	1tdu
RMSD bond length	0.013
RMSD bond angle	26.000 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR (3.843)
Refinement software	X-PLOR (3.843)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.133 *	0.252
Total number of observations	55680 *
Number of reflections	25970 *
<I/σ(I)>	5.1	1.6
Completeness [%]	70.1	49.8
Redundancy	2.6	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8		CRYSTALLIZATION WAS CONDUCTED IN HANGING DROPS CONTAINING 4.2 MG/ML E. COLI TS, 0.38 MM DURD, 3.8 MM DTT, 1.0 MM CB3717 AND 1.2 M (NH4)2SO4, PH 7.8 (20 MM KPO4) OVER A WELL SOLUTION CONTAINING 2.4 M (NH4)2SO4 AND 1.0 MM DTT., vapor diffusion - hanging drop

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	4.2 (mg/ml)
2	1	drop	ddUrd	0.38 (mM)
3	1	drop	dithiothreitol	3.8 (mM)
4	1	drop	CB3717	1.0 (mM)
5	1	drop	ammonium sulfate	1.2 (M)
6	1	drop	potassium phosphate	20 (mM)
7	1	reservoir	ammonium sulfate	2.4 (M)
8	1	reservoir	dithiothreitol	1.0 (mM)