8BZI

Human MST3 (STK24) kinase in complex with inhibitor MR39

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	2022-09-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.99999
Spacegroup name	C 1 2 1
Unit cell lengths	98.788, 58.749, 61.465
Unit cell angles	90.00, 93.05, 90.00

Refinement procedure

Resolution	39.500 - 1.720
R-factor	0.153963122918
Rwork	0.152
R-free	0.19579
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7b32
RMSD bond length	0.007
RMSD bond angle	0.829
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]	39.520	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.042
Number of reflections	36820	1919
<I/σ(I)>	18.4	2.2
Completeness [%]	98.4
Redundancy	6.9
CC(1/2)	0.999	0.811

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 1 mM inhibitor). Crystallization buffer: 20% PEG 3350, 0.1 M bis-tris pH 6.5.