3BNZ

Crystal structure of Thymidylate Synthase ternary complex with dUMP and 8A inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2005-02-15
Detector	ADSC QUANTUM 4
Wavelength(s)	0.930
Spacegroup name	P 61 2 2
Unit cell lengths	76.563, 76.563, 213.073
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.040 - 2.600
R-factor	0.21913
Rwork	0.214
R-free	0.32347
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lca
RMSD bond length	0.018
RMSD bond angle	2.169
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.468	2.740
High resolution limit [Å]	2.600	2.600
Rmerge	0.169	0.418
Number of reflections	11978

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293	100mM (NH4)H2PO4/(NH4)2HPO4, 5% v/v PEG 400, 20mM Tris-HCl buffer pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 293K