4I75

Crystal structure of the Trypanosoma brucei Inosine-Adenosine-Guanosine nucleoside hydrolase in complex with the NiTris metalorganic complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-30
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.87260
Spacegroup name	P 21 21 2
Unit cell lengths	70.700, 134.890, 60.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.800 - 1.800
R-factor	0.1825
Rwork	0.180
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	TbbIAGNH-363 complex
RMSD bond length	0.019
RMSD bond angle	1.608
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.000		1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.068	0.022	0.561
Rmeas		0.027	0.660
Number of reflections	54442	692	3780
<I/σ(I)>	14.29	37.13	2.6
Completeness [%]	99.4	96.4	94.7
Redundancy	3.7		3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.6	292	0.1M Tris, 23% PEGMME2000, 10mM Ni2SO4, pH 8.6, VAPOR DIFFUSION, temperature 292K