5W9E

Toxoplasma Gondii CDPK1 in complex with inhibitor GXJ-186

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-25
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97929
Spacegroup name	P 1 21 1
Unit cell lengths	47.997, 72.802, 64.595
Unit cell angles	90.00, 98.57, 90.00

Refinement procedure

Resolution	48.010 - 2.440
R-factor	0.213
Rwork	0.211
R-free	0.24900
RMSD bond length	0.008
RMSD bond angle	0.680
Data reduction software	XDS
Data scaling software	Aimless (0.5.12)
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.010	48.010	2.540
High resolution limit [Å]	2.440	8.790	2.440
Rmerge		0.021	1.056
Rmeas		0.025	1.247
Rpim		0.013	0.656
Number of reflections	16313
Completeness [%]		99.3	88.3
Redundancy		3.4	3.4
CC(1/2)		0.999	0.476

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	25% PEG8K, 0.2M NaCl, 0.1M Hepes pH7.5, 5 % Glycerol