4WG4

Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1613

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-01-22
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	48.690, 73.180, 66.770
Unit cell angles	90.00, 99.75, 90.00

Refinement procedure

Resolution	48.930 - 2.300
R-factor	0.2079
Rwork	0.206
R-free	0.24810
RMSD bond length	0.013
RMSD bond angle	1.488
Data reduction software	MOSFLM (0.1.26)
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.930	48.930	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.157	0.056	1.772
Rpim	0.062	0.023	0.702
Total number of observations	144096	2513	13884
Number of reflections	20018
<I/σ(I)>	8.2	24.5	1.1
Completeness [%]	96.9	96.7	96.3
Redundancy	7.2	6.8	7.2
CC(1/2)	0.996	0.996	0.532

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	28% PEG 3350, 250 mM ammonium citrate, 2 mM EDTA, 5 mM DTT, 2 mM UW1613