4WG5

Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1647

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97950
Spacegroup name	P 1 21 1
Unit cell lengths	48.190, 72.950, 67.880
Unit cell angles	90.00, 102.48, 90.00

Refinement procedure

Resolution	66.280 - 2.300
R-factor	0.2223
Rwork	0.220
R-free	0.25860
RMSD bond length	0.019
RMSD bond angle	1.834
Data reduction software	MOSFLM (0.2.14)
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.280	66.280	2.390
High resolution limit [Å]	2.300	8.610	2.300
Rmerge	0.138	0.062	1.165
Rpim	0.068	0.030	0.576
Total number of observations	91536	1863	9420
Number of reflections	19342
<I/σ(I)>	6.7	14.9	1.5
Completeness [%]	94.5	93.7	93.6
Redundancy	4.7	4.8	4.7
CC(1/2)	0.993	0.997	0.639

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	28% PEG 3350, 250 mM ammonium citrate, 2 mM EDTA, 5 mM DTT, 2 mM UW1647