5W80

Toxoplasma Gondii CDPK1 in complex with inhibitor GXJ-237

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-28
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	47.969, 72.815, 65.528
Unit cell angles	90.00, 99.53, 90.00

Refinement procedure

Resolution	48.330 - 2.000
R-factor	0.188
Rwork	0.185
R-free	0.23700
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4ih8
RMSD bond length	0.009
RMSD bond angle	0.800
Data scaling software	Aimless (0.5.12)
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.330	48.330	2.050
High resolution limit [Å]	2.000	8.930	2.000
Rmerge		0.039	0.460
Rmeas		0.045	0.530
Rpim		0.023	0.259
Number of reflections	30132
Completeness [%]		99.7	94.1
Redundancy		4	4
CC(1/2)		0.996	0.912

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, 10 % Glycerol