5DVR

Crystal Structure of TgCDPK1 From Toxoplasma Gondii complexed with GW780159X

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-10
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97921
Spacegroup name	P 1 21 1
Unit cell lengths	47.960, 72.456, 65.671
Unit cell angles	90.00, 98.22, 90.00

Refinement procedure

Resolution	31.644 - 2.400
R-factor	0.2338
Rwork	0.230
R-free	0.29900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ku2
RMSD bond length	0.009
RMSD bond angle	1.140
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.460	72.460	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.051	0.024	0.745
Rpim	0.031	0.017	0.461
Total number of observations	63430	827	5739
Number of reflections	17270
<I/σ(I)>	17	43	1.7
Completeness [%]	98.6	76.7	92.4
Redundancy	3.7	3	3.4
CC(1/2)	0.999	0.997	0.705

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	PEG 3350, di Sodium-Tart