3VAS

Adenosine kinase from Schistosoma mansoni in complex with adenosine in occluded loop conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.96110
Spacegroup name	P 21 21 2
Unit cell lengths	58.970, 180.120, 79.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	90.060 - 2.260
R-factor	0.1792
Rwork	0.177
R-free	0.22160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uq6
RMSD bond length	0.004
RMSD bond angle	0.819
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.060		2.320
High resolution limit [Å]	2.260	10.110	2.260
Rmerge	0.099	0.045	0.570
Number of reflections	40098
<I/σ(I)>	6.43	15.95	1.63
Completeness [%]	97.4	96.9	97.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100mM Bis-tris pH 6.1-6.7, 200mM LiSO4, 16-20% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 293K