3IX6

Crystal structure of Thymidylate synthase thyA from Brucella melitensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2009-08-17
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	154.600, 62.190, 85.960
Unit cell angles	90.00, 108.88, 90.00

Refinement procedure

Resolution	? - 2.200
R-factor	0.215
Rwork	0.213
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.256
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]		2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.051	0.362
Number of reflections	39043
<I/σ(I)>	19.93	3.48
Completeness [%]	98.8	91.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	JCSG+ condition G6, 0.2 M sodium malonate pH 7.0, 20% PEG 3350, Crystal tracking ID 204287g6, 24.5 mg/mL protein concentration, crystallized with the His6-Smt3 fusion tag still on, VAPOR DIFFUSION, SITTING DROP, temperature 289K