4DKB

Crystal Structure of Trypanosoma brucei dUTPase with dUpNp and Ca2+

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 43 21 2
Unit cell lengths	68.470, 68.470, 123.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.416 - 1.831
R-factor	0.1702
Rwork	0.169
R-free	0.19780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dk4
RMSD bond length	0.017
RMSD bond angle	1.440
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]	48.416	48.416	1.930
High resolution limit [Å]	1.831	5.790	1.831
Rmerge	0.110	0.038	0.584
Total number of observations		12243	50150
Number of reflections	26775
<I/σ(I)>	18.5	14.5	1.3
Completeness [%]	100.0	99.7	100
Redundancy	13.7	12.4	13.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	290	20% w/v PEG3350, 0.2 M ammonium citrate tribasic, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 290K