8QLQ

Human MST3 (STK24) kinase in complex with macrocyclic inhibitor JA310

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	38.127, 79.753, 100.537
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.500 - 1.640
R-factor	0.181203569395
Rwork	0.179
R-free	0.22749
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.823
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.500	1.670
High resolution limit [Å]	1.640	1.640
Rmerge	0.067	0.719
Rmeas	0.073	0.785
Number of reflections	37428	1815
<I/σ(I)>	15.5	2
Completeness [%]	97.7	97.2
Redundancy	6.4	6.3
CC(1/2)	0.998	0.853

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Protein solution: 11 mg/mL MST3 in 25 mM HEPES pH 7.5, 200 mM NaCl, 0.5 mM TCEP, 5% glycerol) with 3 mM macrocyclic inhibitor JA310. Reservoir solution: 14% PEG 6K, 0.1 M HEPES pH 7.2. Drop ratio 1:2.