3NCG

Activated Calcium-Dependent Protein Kinase 1 from Cryptosporidium parvum (CpCDPK1) in complex with bumped kinase inhibitor NM-PP1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2009-09-14
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	59.991, 55.968, 81.972
Unit cell angles	90.00, 104.78, 90.00

Refinement procedure

Resolution	33.580 - 2.490
R-factor	0.253
Rwork	0.250
R-free	0.30500
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3mwu 3igo
RMSD bond length	0.009
RMSD bond angle	1.105
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (refmac_5.5.0110)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	2.590
High resolution limit [Å]	2.490	2.490
Rmerge	0.092	0.649
Number of reflections	17762
<I/σ(I)>	8.1	2.1
Completeness [%]	95.3	97.2
Redundancy	3.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	32% PEG 3350, 0.35 M di-ammonium tartrate (not pH'ed), 5 mM TCEP, 3 mM MgCl2, 1 mM CaCl2, 2 mM inhibitor, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K