3UPZ

Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with bumpless BKI analog UW1243

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	2011-02-16
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97945
Spacegroup name	P 1 21 1
Unit cell lengths	48.270, 72.790, 67.290
Unit cell angles	90.00, 103.49, 90.00

Refinement procedure

Resolution	37.160 - 2.200
R-factor	0.1941
Rwork	0.191
R-free	0.25100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.890
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.158	37.158	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge		0.022	0.498
Total number of observations		3011	11374
Number of reflections	22898
<I/σ(I)>	9.5	26.7	1.3
Completeness [%]	99.1	99.4	93.6
Redundancy	4	3.9	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	24% PEG 3350, 0.250 M ammonium citrate, 5 mM DTT, 2.3 mM UW1243, pH 7.5, vapor diffusion, sitting drop, temperature 298K