4RGJ

Apo crystal structure of CDPK4 from Plasmodium falciparum, PF3D7_0717500

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	2014-08-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	70.654, 75.548, 92.562
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.162 - 2.303
R-factor	0.2041
Rwork	0.201
R-free	0.25460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qox
RMSD bond length	0.008
RMSD bond angle	1.184
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.162	30.000	2.340
High resolution limit [Å]	2.303	6.230	2.303
Rmerge	0.065	0.029	0.496
Number of reflections	22486
<I/σ(I)>	9.6		2.76
Completeness [%]	99.9	98.6	100
Redundancy	6	5.3	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	5% glycerol, 1 mM Nilotinib, 5 mM TCEP, 28% PEG2000 MME, 0.1 M Bis-Tris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K