3T3U

Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-130

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	47.626, 72.664, 66.104
Unit cell angles	90.00, 99.04, 90.00

Refinement procedure

Resolution	39.480 - 2.100
R-factor	0.1963
Rwork	0.194
R-free	0.23720
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3i7b
RMSD bond length	0.010
RMSD bond angle	1.078
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]	60.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.095	0.887
Number of reflections	26082
<I/σ(I)>	14.401	1.457
Completeness [%]	100.0	100
Redundancy	3.8	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	24% PEG 3350, 0.275 M ammonium citrate, 5 mM DTT, 2.3 mM RM-1-130; mother liquor supplemented with 15% ethylene glycol prior to freezing in LN2, pH 7.0, vapor diffusion, sitting drop, temperature 298K