5W91

Toxoplasma Gondii CDPK1 in complex with inhibitor LZH118

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	2015-08-14
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97934
Spacegroup name	P 1 21 1
Unit cell lengths	47.908, 73.230, 65.709
Unit cell angles	90.00, 98.74, 90.00

Refinement procedure

Resolution	39.760 - 2.400
R-factor	0.2107
Rwork	0.209
R-free	0.24910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ifg
RMSD bond length	0.008
RMSD bond angle	0.870
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.590	48.590	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.062	0.022	0.835
Rmeas	0.071	0.026	0.964
Rpim	0.035	0.013	0.477
Total number of observations	72491
Number of reflections	17646
<I/σ(I)>	15.3
Completeness [%]	99.7	94.2	99.2
Redundancy	4.1	3.6	4
CC(1/2)	0.999	0.999	0.582

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