4ONA

Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1517

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	2013-04-29
Detector	PSI PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	48.270, 72.631, 67.200
Unit cell angles	90.00, 102.36, 90.00

Refinement procedure

Resolution	48.700 - 2.400
R-factor	0.19028
Rwork	0.187
R-free	0.24795
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4m84
RMSD bond length	0.012
RMSD bond angle	1.411
Data reduction software	MOSFLM
Data scaling software	Aimless (0.1.26)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.700	48.700	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.155	0.019	0.019
Number of reflections	17101
<I/σ(I)>	7.5	23.1	1.4
Completeness [%]	95.5	100	96.7
Redundancy	3.1	3.7	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	24% PEG 3350, 0.275 M ammonium citrate, 5 mM DTT, 2 mM UW1517, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K