4YJN

Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1639

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	PSI PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	48.300, 72.640, 65.710
Unit cell angles	90.00, 99.72, 90.00

Refinement procedure

Resolution	64.770 - 2.600
R-factor	0.2164
Rwork	0.215
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ona
RMSD bond length	0.013
RMSD bond angle	1.598
Data reduction software	MOSFLM
Data scaling software	Aimless (0.1.26)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.640	72.640	2.720
High resolution limit [Å]	2.600	9.010	2.600
Rmerge	0.215	0.067	1.749
Rpim	0.097	0.031	0.801
Total number of observations	72119	1812	8584
Number of reflections	12536
<I/σ(I)>	5.1	11	1.1
Completeness [%]	90.6	86	92.4
Redundancy	5.8	5.9	5.5
CC(1/2)	0.984	0.996	0.402

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	24% PEG 3350, 0.275 M ammonium citrate, 5 mM DTT, 2 mM UW1639