4CQG

The crystal structure of MPK38 in complex with OTSSP167, an orally- administrative MELK selective inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	93.15
Detector technology	CCD
Detector	ADSC CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	35.960, 75.760, 128.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.610 - 2.570
R-factor	0.20665
Rwork	0.204
R-free	0.25128
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bfm
RMSD bond length	0.013
RMSD bond angle	1.752
Data reduction software	MOSFLM
Data scaling software	MOSFLM
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	32.610
High resolution limit [Å]	2.570	2.570
Rmerge	0.150
Number of reflections	11707
Completeness [%]	100.0	100
Redundancy	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	MPK38 (T167E) was mixed with 1 mM of OTSSP167, and a complex crystal was grown at 293 K by a vapor-diffusion method under 0.2 M lithium sulfate, 0.1 M sodium citrate (pH 5.5) and 15% ethanol for 2 weeks.