4DL8

Crystal structure of Trypanosoma brucei dUTPase with dUMP, planar [AlF3-OPO3] transition state analogue, Mg2+, and Na+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-01-28
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.917
Spacegroup name	P 43 21 2
Unit cell lengths	68.590, 68.590, 123.759
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.200 - 1.698
R-factor	0.1681
Rwork	0.167
R-free	0.19440
Structure solution method	REFINED 4DKB
Starting model (for MR)	4dkb
RMSD bond length	0.016
RMSD bond angle	1.416
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]	28.203	29.773	1.790
High resolution limit [Å]	1.698	5.370	1.698
Rmerge	0.078	0.030	0.923
Total number of observations		18302	74179
Number of reflections	33398
<I/σ(I)>	23.5	15.6	0.8
Completeness [%]	99.7	99.4	98.4
Redundancy	15.7	15.1	15.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	0.2 M sodium sulfate, 0.1 M Bis-Tris propane, pH 6.5, 20% w/v PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 290K