3V5P

Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1288

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	2011-04-28
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97945
Spacegroup name	P 1 21 1
Unit cell lengths	48.160, 73.510, 66.770
Unit cell angles	90.00, 100.28, 90.00

Refinement procedure

Resolution	47.390 - 2.100
R-factor	0.2108
Rwork	0.208
R-free	0.25870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.060
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.985	48.985	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge		0.035	0.629
Total number of observations		3134	12231
Number of reflections	26743
<I/σ(I)>	6.9	15.6	1.2
Completeness [%]	99.6	99.7	97.4
Redundancy	3.6	3.6	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	24% PEG 3350, 225 mM ammonium citrate, 5 mM DTT, 2 mM UW1288, pH 7.5, vapor diffusion, sitting drop, temperature 298K