8EM8

Co-crystal structure of the cGMP-dependent protein kinase PKG from Plasmodium falciparum in complex with RY-1-165

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 2 2 21
Unit cell lengths	95.145, 127.986, 213.728
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.650 - 2.540
R-factor	0.2205
Rwork	0.218
R-free	0.26260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dyk
RMSD bond length	0.006
RMSD bond angle	1.202
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.580
High resolution limit [Å]	2.540	6.890	2.540
Rmerge	0.118	0.062	0.972
Rmeas	0.135	0.071	1.131
Rpim	0.064	0.034	0.568
Total number of observations	180532
Number of reflections	44070	2327	2172
<I/σ(I)>	7.8
Completeness [%]	99.4	98	99.5
Redundancy	4.1	3.9	3.7
CC(1/2)		0.994	0.479

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	20% PEG3350, 0.2M KCL