8BZJ

Human MST3 (STK24) kinase in complex with inhibitor MRLW5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	55.049, 57.737, 61.771
Unit cell angles	88.86, 89.17, 62.12

Refinement procedure

Resolution	39.050 - 2.520
R-factor	0.185132147906
Rwork	0.182
R-free	0.25031
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.962
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]	48.660	2.620
High resolution limit [Å]	2.520	2.520
Rmeas	0.063	0.628
Number of reflections	22207	2545
<I/σ(I)>	10	1.6
Completeness [%]	97.8	97.8
Redundancy	3.4	3.5
CC(1/2)	0.999	0.779

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: 12% PEG 6000, 0.1 M HEPES pH 7.4.