4LRR

Ternary complex between E. coli thymidylate synthase, dUMP, and F9

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	2005-02-11
Detector	ADSC QUANTUM 4
Wavelength(s)	0.934
Spacegroup name	I 21 3
Unit cell lengths	131.184, 131.184, 131.184
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.870 - 2.410
R-factor	0.17263
Rwork	0.170
R-free	0.23001
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.745
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.650	2.570
High resolution limit [Å]	2.410	2.410
Rmerge	0.065	0.175
Number of reflections	14735
<I/σ(I)>	6.9	2.8
Completeness [%]	100.0	100
Redundancy	10.9	10

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	293	0.1 M bicine, 3.2 M ammonium sulfate, 2 mM F9 in 10:1 v/v mixture of water/DMSO, 40 mM 2'-deoxyuridine-5'-monophosphate, pH 8.3, VAPOR DIFFUSION, SITTING DROP, temperature 293K