3C0A

Lactobacillus CASEI Thymidylate Synthase Ternary Complex with DUMP and the Phtalimidic Derivative 14C in Multiple Binding Modes-Mode 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2005-01-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.008
Spacegroup name	P 61 2 2
Unit cell lengths	78.518, 78.518, 224.377
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.320 - 2.400
R-factor	0.25541
Rwork	0.248
R-free	0.32615
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lce
RMSD bond length	0.019
RMSD bond angle	2.201
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.320	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.095	0.528
Number of reflections	16609
<I/σ(I)>	5.6	1.4
Completeness [%]	99.0	99.1
Redundancy	10.32	10.69

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293	4mg/mL LcTS, 1mM EDTA, 40mM dUMP, 20mM TRIS HCl,100mM ammonium phosphate, 5% PEG 400 v/v, 10-12% ligand solution in DMSO, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 293K