4MXA

CDPK1 from Neospora caninum in complex with inhibitor RM-1-132

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-06-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97939
Spacegroup name	P 1 21 1
Unit cell lengths	48.220, 72.530, 65.650
Unit cell angles	90.00, 99.28, 90.00

Refinement procedure

Resolution	47.630 - 3.000
R-factor	0.2538
Rwork	0.253
R-free	0.27930
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4m97
RMSD bond length	0.011
RMSD bond angle	1.430
Data reduction software	MOSFLM
Data scaling software	Aimless (0.1.29)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.590	47.590	3.210
High resolution limit [Å]	3.000	8.490	3.000
Rmerge	0.376	0.018	0.018
Total number of observations		1059	3820
Number of reflections	8027
<I/σ(I)>	3.6	17.8	1
Completeness [%]	89.1	93.1	89.7
Redundancy	2.8	2.7	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	protein solution: 25 mM HEPES pH 7.0, 0.5 M NaCl, 5% glycerol, 5 mM DTT, 20 mM EGTA, 3mg/ml protein, 0.2 mM RM-1-132, 1% DMSO; crystallization buffer: 30% PEG 3350, 0.2 M ammonium citrate, 0.1 M BisTris pH 5.3, 5 mM DTT, vapor diffusion, sitting drop, temperature 298K