4I72

Crystal structure of the Trypanosoma brucei Inosine-Adenosine-Guanosine nucleoside hydrolase in complex with Immucillin A

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	P 21 21 2
Unit cell lengths	72.750, 130.980, 63.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.920 - 2.050
R-factor	0.1801
Rwork	0.177
R-free	0.23430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.562
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]	47.920		2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.098	0.022	0.690
Rmeas		0.024	0.743
Number of reflections	38963	504	2831
<I/σ(I)>	18.39	59.09	3.03
Completeness [%]	100.0	98.6	100
Redundancy	7.3		7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.2	292	0.1M Tris, 22% PEGMME2000, 10mM NiSO4, pH 7.2, VAPOR DIFFUSION, temperature 292K