9CMZ

Crystal Structure of Cdk-related protein kinase 6 (PK6) from Plasmodium falciparum in complex with inhibitor KG2-051

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-30
Detector	Bruker PHOTON III
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	77.539, 99.428, 78.148
Unit cell angles	90.00, 100.78, 90.00

Refinement procedure

Resolution	34.660 - 2.450
R-factor	0.2214
Rwork	0.220
R-free	0.25530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.973
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (dev_5383)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.400	2.540
High resolution limit [Å]	2.450	2.450
Rmerge	0.122	1.894
Rmeas	0.127	1.990
Rpim	0.037	0.602
Total number of observations	494144	45821
Number of reflections	42580	4470
<I/σ(I)>	18.8	1.6
Completeness [%]	99.3
Redundancy	11.6	10.3
CC(1/2)	0.987	0.698

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	Berkeley F7: 20% (w/v) PEG MME 5000, 100 mM Tris pH 8.5, 200 mM lithium sulfate. PlfaA.01252.a.A13.PW39218 at 15.9 mg/mL. His tag cleaved with 3C protease. 2mM KG2-051 added prior to crystallization. plate SS CloverBook4_pg5, Cryo: 80% crystallant + 20% PEG200.