3BHL

E.coli thymidylate synthase complexes with 5-NO2dUMP and tetrahydrofolate at 1.4 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-D
Synchrotron site	APS
Beamline	14-BM-D
Temperature [K]	100
Detector technology	CCD
Collection date	2002-08-25
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9
Spacegroup name	P 63
Unit cell lengths	124.870, 124.870, 66.394
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.000 - 1.400
R-factor	0.17564
Rwork	0.174
R-free	0.20299
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2tsc
RMSD bond length	0.015
RMSD bond angle	1.786
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Refinement software	REFMAC (5.3.0037)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	105.410	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.076	0.450
Number of reflections	115632
<I/σ(I)>	18.6	3.2
Completeness [%]	100.0	100
Redundancy	6.4	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	2.5 M ammonium sulfate, 20 mm KH2PO4, 4mm DTT, 4 mM 5-NO2dump, 4MM methylenetetrahydrofolate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K