7XHY

Crystal structure of MerTK Kinase domain with BMS794833

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	92.127, 92.533, 71.435
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.710 - 2.160
R-factor	0.2125
Rwork	0.208
R-free	0.25230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7aax
RMSD bond length	0.008
RMSD bond angle	1.045
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.200
High resolution limit [Å]	2.160	2.160
Rmeas	0.088	0.528
Rpim	0.034	0.218
Number of reflections	16509	657
<I/σ(I)>	23.2	2.1
Completeness [%]	98.5	80.5
Redundancy	6.8	4.7
CC(1/2)	0.985	0.931

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	287	Protein concentration 25 mg/mL Protein storage buffer: Tris-HCl pH 8.0, 500 mM NaCl, 1 mM Tris(2-carboxyethyl)phosphine Hydrochloride (TCEP) Mother Liquor: 0.1 M Tris-HCl pH 8.5, 4.3 M NaCl Protein: Reservoir: Apo-Microseed = 300: 300: 100 nL or 400: 400: 100 nL Co-crystalization 2mM compound preincubation: 2Hours in ICE Cryoprotectant solution: 0.1 M Tris-HCl pH 8.5, 2.5 M NaCl, 20% DMSO, 10 mM compounds