3SXF

Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-89

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	47.446, 72.238, 65.815
Unit cell angles	90.00, 99.18, 90.00

Refinement procedure

Resolution	39.300 - 2.040
R-factor	0.2026
Rwork	0.201
R-free	0.23380
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3i7b
RMSD bond length	0.006
RMSD bond angle	0.850
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (refmac_5.6.0095)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.110
High resolution limit [Å]	2.040	2.040
Rmerge	0.064	0.695
Number of reflections	28166
<I/σ(I)>	21.496	1.9
Completeness [%]	99.8	99.2
Redundancy	3.8	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	26% PEG 3350, 0.275 M ammonium citrate, 5 mM DTT, 2.3 mM RM-1-89; mother liquor supplemented with 10% ethylene glycol prior to freezing in LN2, pH 7.0, vapor diffusion, sitting drop, temperature 298K