4I74

Crystal structure of the Trypanosoma brucei Inosine-Adenosine-Guanosine nucleoside hydrolase in complex with compound UAMC-00312 and allosterically inhibited by a Ni2+ ion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-21
Detector	ADSC QUANTUM 210
Wavelength(s)	0.933
Spacegroup name	C 2 2 21
Unit cell lengths	60.120, 69.420, 130.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.910 - 1.680
R-factor	0.1521
Rwork	0.150
R-free	0.18800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.680
Data scaling software	XSCALE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.910		1.720
High resolution limit [Å]	1.680	7.510	1.680
Rmerge	0.083	0.025	0.657
Rmeas		0.027	0.711
Number of reflections	31441	404	2283
<I/σ(I)>	18.94	52.43	2.94
Completeness [%]	99.9	99.5	99.2
Redundancy	7		6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.6	292	0.1M Tris, 23% PEGMME2000, 10mM Ni2SO4, pH 7.6, VAPOR DIFFUSION, temperature 292K