3KGB

Crystal structure of thymidylate synthase 1/2 from Encephalitozoon cuniculi at 2.2 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-23
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	71.630, 72.280, 61.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.200
R-factor	0.207
Rwork	0.205
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2tsr
RMSD bond length	0.016
RMSD bond angle	1.475
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0104)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.088	0.571
Number of reflections	16581
<I/σ(I)>	19.56	4.1
Completeness [%]	98.6	98.4
Redundancy	6.9	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	290	MOLECULAR DIMENSIONS PACT SCREEN CONDITION A10: 200mM MgCl2, 100mM Na-ACETATE pH 5.0, 20% PEG 6000. ECNUA.01191.A AT 11mg/mL, VAPOR DIFFUSION, SITTING DROP, temperature 290K