6BFA

Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1553

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	PIXEL
Collection date	2013-07-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97944
Spacegroup name	P 1 21 1
Unit cell lengths	48.124, 72.655, 65.746
Unit cell angles	90.00, 99.78, 90.00

Refinement procedure

Resolution	36.230 - 2.800
R-factor	0.201
Rwork	0.199
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	IN-HOUSE MODEL
Data reduction software	XDS
Data scaling software	Aimless (0.1.29)
Phasing software	REFMAC
Refinement software	REFMAC (REFMAC_5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.230	2.970
High resolution limit [Å]	2.800	2.800
Rmerge	0.296	2.325
Number of reflections	10998
<I/σ(I)>	5.8
Completeness [%]	99.0	99.5
Redundancy	6.8	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	24% PEG3350, 0.275 M ammonium citrate, 5 mM DTT, 2 mM UW1533