8U2O

Crystal Structure of Cdk-related protein kinase 6 (PK6) from Plasmodium falciparum in complex with inhibitor TCMDC-123995

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	2023-08-06
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	65.977, 46.485, 111.278
Unit cell angles	90.00, 100.14, 90.00

Refinement procedure

Resolution	38.650 - 2.150
R-factor	0.2212
Rwork	0.218
R-free	0.28150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.028
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_5057: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.490	2.220
High resolution limit [Å]	2.150	2.150
Rmerge	0.105	0.963
Rmeas	0.116	1.054
Rpim	0.047	0.424
Total number of observations	216398	19305
Number of reflections	36603	3157
<I/σ(I)>	9.1	1.8
Completeness [%]	99.9
Redundancy	5.9	6.1
CC(1/2)	0.997	0.719

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	Index G5: 25% (w/v) PEG 3350, 0.1 M Tris pH 8.5, 0.2 M Lithium sulfate monohydrate. PlfaA.01252.a.A13.PW39218 at 15.9 mg/mL. His tag cleaved with 3C protease. 2mM TCMDC-123995 added prior to crystallization. plate EWC2 well E12. Puck: PSL-1008, Cryo: 80% crystallant + 20% PEG200.