3V5T

Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1299

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	IMAGE PLATE
Collection date	2011-04-28
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.97945
Spacegroup name	P 1 21 1
Unit cell lengths	48.350, 72.210, 67.310
Unit cell angles	90.00, 103.36, 90.00

Refinement procedure

Resolution	34.600 - 2.130
R-factor	0.2146
Rwork	0.211
R-free	0.27000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.187
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]	36.105	36.105	2.250
High resolution limit [Å]	2.131	6.740	2.130
Rmerge		0.010	0.010
Total number of observations		3322	15181
Number of reflections	25308
<I/σ(I)>	5.9	12.5	0.7
Completeness [%]	100.0	99.3	99.8
Redundancy	4.2	4	4.1

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 UW1299, pH 7.5, vapor diffusion, sitting drop, temperature 298K