4IHP

Crystal structure of TgCDPK1 with inhibitor bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-11-02
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.97932
Spacegroup name	P 21 21 21
Unit cell lengths	48.309, 73.235, 149.264
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.550 - 2.270
R-factor	0.195
Rwork	0.192
R-free	0.25050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.386
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]			2.410
High resolution limit [Å]	2.270	6.650	2.270
Rmerge	0.090	0.030	0.805
Number of reflections	25233	1118	3886
<I/σ(I)>	16.98	47.68	2.66
Completeness [%]	99.4	98	96.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	291	20% PEG3350, 0.2M K OAc, pH 7.5, VAPOR DIFFUSION, temperature 291K