9P75

Crystal Structure of cGMP-dependent protein kinase from Plasmodium vivax in complex with inhibitor RUBP-60

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	190.516, 117.846, 67.306
Unit cell angles	90.00, 93.97, 90.00

Refinement procedure

Resolution	47.510 - 2.900
R-factor	0.2236
Rwork	0.221
R-free	0.26590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.460
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_5679: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.510	3.060
High resolution limit [Å]	2.900	2.900
Rmerge	0.110	0.912
Rmeas	0.120	0.988
Rpim	0.047	0.376
Total number of observations	209792	32540
Number of reflections	32911	4772
<I/σ(I)>	10.1	2
Completeness [%]	99.9
Redundancy	6.4	6.8
CC(1/2)	0.998	0.862

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