3MWU

Activated Calcium-Dependent Protein Kinase 1 from Cryptosporidium parvum (CpCDPK1) in complex with bumped kinase inhibitor RM-1-95

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-04
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 1 21 1
Unit cell lengths	60.020, 55.970, 82.210
Unit cell angles	90.00, 104.79, 90.00

Refinement procedure

Resolution	42.040 - 1.980
R-factor	0.196
Rwork	0.194
R-free	0.22900
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3igo PROTEIN ONLY
RMSD bond length	0.011
RMSD bond angle	1.218
Data reduction software	MOSFLM
Data scaling software	SCALA (CCP4_3.3.15)
Phasing software	REFMAC (5.5)
Refinement software	REFMAC (refmac_5.5.0106)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.030	2.100
High resolution limit [Å]	1.980	1.980
Rmerge	0.046	0.430
Number of reflections	36138
<I/σ(I)>	11.1548	2.3
Completeness [%]	99.8	99.8
Redundancy	3.71	3.67

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7	298	27% PEG 3350, 0.27 M ammonium tartrate (pH 7.0), 6% PEG 400, 5 mM TCEP, 4 mM MgCl2, 2 mM CaCl2, 2 mM inhibitor, VAPOR DIFFUSION, SITTING DROP, temperature 298K