4TZR

Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1561

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, 73.090, 66.240
Unit cell angles	90.00, 100.38, 90.00

Refinement procedure

Resolution	48.640 - 2.000
R-factor	0.2089
Rwork	0.207
R-free	0.24160
RMSD bond length	0.015
RMSD bond angle	1.567
Data scaling software	Aimless (0.1.26)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.640	48.640	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.152	0.031	2.247
Rpim	0.060	0.013	0.896
Total number of observations	226046	2588	16222
Number of reflections	30683
<I/σ(I)>	9.6	43.6	0.9
Completeness [%]	99.9	99.4	99.1
Redundancy	7.4	7	7.2
CC(1/2)	0.998	0.999	0.102

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 UW1561