9P74

Crystal Structure of cGMP-dependent protein kinase from Plasmodium vivax in complex with inhibitor RUBP-61

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-08-03
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	C 1 2 1
Unit cell lengths	190.168, 117.346, 67.309
Unit cell angles	90.00, 93.55, 90.00

Refinement procedure

Resolution	49.910 - 2.800
R-factor	0.2349
Rwork	0.233
R-free	0.27070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.488
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_5617: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.910	2.940
High resolution limit [Å]	2.800	2.800
Rmerge	0.089	0.942
Rmeas	0.101	1.051
Rpim	0.045	0.461
Total number of observations	164453	24304
Number of reflections	34947	4837
<I/σ(I)>	10.9	1.9
Completeness [%]	96.1
Redundancy	4.7	5
CC(1/2)	0.998	0.777

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Morpheus B3: 20%(v/v) Glycerol, 10% w/v PEG 4000, 100 mM Imidazole/MES, pH 6.5, 30 mM NaF, 30 mM NaBr and 30 mM NaI. PlviB.18981.a.SU11.PS38735 at 9.9 mg/mL. plate 14185 B3 drop 1, 2 mM inhibitor added to the protein prior to crystallization, Puck: PSL-1809, Cryo: Direct