5E16

Co-crystal structure of the N-termial cGMP binding domain of Plasmodium falciparum PKG with cGMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-02
Detector	RIGAKU SATURN A200
Wavelength(s)	1.54
Spacegroup name	C 2 2 21
Unit cell lengths	51.266, 53.847, 92.351
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.180 - 1.650
R-factor	0.1972
Rwork	0.196
R-free	0.22680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4MYJ
RMSD bond length	0.013
RMSD bond angle	1.592
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.680
High resolution limit [Å]	1.650	4.480	1.650
Rmerge	0.043	0.033	0.303
Rmeas	0.046	0.035	0.334
Rpim	0.017	0.013	0.138
Total number of observations	116330
Number of reflections	15745
<I/σ(I)>	19.4
Completeness [%]	99.7	97.5	96.8
Redundancy	7.4	6.8	5.6
CC(1/2)		0.999	0.957

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	25 % Peg3350, 0.2 M NaCl, 0.1 M HEPES, pH 7.5