3NYV

Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with non-specific inhibitor WHI-P180

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	2009-06-18
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	48.272, 72.297, 67.174
Unit cell angles	90.00, 103.61, 90.00

Refinement procedure

Resolution	43.220 - 1.880
R-factor	0.1751
Rwork	0.173
R-free	0.22180
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3i7c
RMSD bond length	0.013
RMSD bond angle	1.285
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (refmac_5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.950
High resolution limit [Å]	1.880	4.050	1.880
Rmerge	0.048	0.023	0.481
Number of reflections	36621
<I/σ(I)>	13.4	32.19	2.29
Completeness [%]	99.2	99.8	92.8
Redundancy	4.2	4.2	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	27% PEG 3350, 0.275 M ammonium citrate, 5 mM DTT, 2.3 mM WHI-P180; frozen directly in LN2, pH 6.5, vapor diffusion, sitting drop, temperature 298K