3SX9

Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-132

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-08
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97945
Spacegroup name	P 1 21 1
Unit cell lengths	48.281, 72.475, 67.267
Unit cell angles	90.00, 103.81, 90.00

Refinement procedure

Resolution	46.890 - 2.650
R-factor	0.1996
Rwork	0.197
R-free	0.24400
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3nyv
RMSD bond length	0.007
RMSD bond angle	0.907
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (refmac_5.6.0095)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.740
High resolution limit [Å]	2.650	2.650
Rmerge	0.145	0.857
Number of reflections	13349
<I/σ(I)>	9.802	1.506
Completeness [%]	100.0	100
Redundancy	3.8	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	26% PEG 3350, 0.275 M ammonium citrate, 5 mM DTT, 2.3 mM RM-1-132; frozen in LN2 after soaking in mother liquor supplemented with 10% ethylene glycol, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K