4DLC

Crystal Structure of Trypanosoma brucei dUTPase with dUMP, MgF3- transition state analogue, and Mg2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-07-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	P 43 21 2
Unit cell lengths	68.280, 68.280, 123.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.280 - 1.759
R-factor	0.1668
Rwork	0.165
R-free	0.19400
Structure solution method	REFINED 4DKB
Starting model (for MR)	4dkb
RMSD bond length	0.015
RMSD bond angle	1.410
Data scaling software	SCALA (3.3.16)
Phasing software	REFMAC (5.5.0109)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.281	45.832	1.800
High resolution limit [Å]	1.759	7.870	1.759
Rmerge	0.073	0.033	0.781
Total number of observations		4330	26360
Number of reflections	29775
<I/σ(I)>	22	18.2	1
Completeness [%]	99.8	97.6	99.8
Redundancy	12.7	10.8	12.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	0.2 M sodium/potassium tartrate, 0.1 M Bis-Tris propane, pH 8.5, 20% PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 290K