9BHK

MerTK in complex with small molecule inhibitor 6-{1-[6-(3-hydroxy-3-methylbutoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000000
Spacegroup name	P 43 21 2
Unit cell lengths	80.385, 80.385, 135.383
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.640 - 2.106
R-factor	0.2079
Rwork	0.207
R-free	0.22920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.880
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	BUSTER (2.11.8 (16-JUL-2021))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.713	1.821
High resolution limit [Å]	1.653	1.653
Rmerge	0.111	1.677
Number of reflections	37375	482
<I/σ(I)>	10.6	1.7
Completeness [%]	97.3	98.24
Redundancy	12.8	13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		296	3.0 M sodium chloride, 0.1 M Bis-Tris, pH 5.5