3VAQ

Adenosine kinase from Schistosoma mansoni in complex with adenosine

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	59.100, 180.310, 79.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.598 - 2.440
R-factor	0.1895
Rwork	0.187
R-free	0.23010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uq6
RMSD bond length	0.002
RMSD bond angle	0.574
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.430	79.430	2.500
High resolution limit [Å]	2.440	10.910	2.440
Rmerge		0.027	0.674
Number of reflections	32370
<I/σ(I)>	10.3	21.4	1.1
Completeness [%]	99.6	99.2	99.8
Redundancy	3.8	3.4	3.7

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