4DK4

Crystal Structure of Trypanosoma brucei dUTPase with dUpNp, Ca2+ and Na+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-12
Detector	ADSC QUANTUM 4
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	58.840, 83.190, 91.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.455 - 1.900
R-factor	0.1801
Rwork	0.177
R-free	0.23210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ogk
RMSD bond length	0.015
RMSD bond angle	1.434
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.455	58.840	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge	0.107	0.053	0.544
Total number of observations		15923	37420
Number of reflections	36008
<I/σ(I)>	13.2	11	1.4
Completeness [%]	100.0	99.9	100
Redundancy	8.3	12.5	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	290	25% w/v PEG1500, 0.1 M PCB buffer, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 290K