4WG3

Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1610

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	2014-01-22
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	48.240, 72.630, 66.990
Unit cell angles	90.00, 103.00, 90.00

Refinement procedure

Resolution	65.270 - 2.200
R-factor	0.203
Rwork	0.201
R-free	0.23680
RMSD bond length	0.013
RMSD bond angle	1.433
Data reduction software	MOSFLM (0.3.6)
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.270	47.000	2.270
High resolution limit [Å]	2.200	8.800	2.200
Rmerge	0.175	0.041	2.158
Rpim	0.068	0.016	0.843
Total number of observations	166095	2635	14590
Number of reflections	21941
<I/σ(I)>	8.2	33.8	1
Completeness [%]	95.7	95.7	94.6
Redundancy	7.6	7.2	7.4
CC(1/2)	0.997	0.999	0.170

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 UW1610