9YMT

Staphylococcus aureus serine/threonine kinase Stk1 with inhibitor GW779439X

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-14
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	100.792, 100.792, 91.698
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.080 - 2.070
R-factor	0.2162
Rwork	0.213
R-free	0.24950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.534
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.080	2.235
High resolution limit [Å]	2.066	2.066
Rmerge	0.095	2.010
Rmeas	0.093	2.059
Rpim	0.018	0.436
Number of reflections	22007	1100
<I/σ(I)>	28.7	1.8
Completeness [%]	95.7	80.3
Redundancy	25.3
CC(1/2)	1.000	0.643

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	1 microlitre of 9 mg/mL Stk1 1-291, 5 mM MgCl2, 2% (w/v) benzamidine hydrochloride, 1 mM dithiothreitol, 20 mM HEPES pH 7.5, 150 mM NaCl and 2 mM GW779439X was mixed with 1 microlitre of reservoir solution: 80 mM 2-(N-morpholino)-ethanesulfonic acid, pH 6.0, 1.2 M sodium citrate, pH 7.0, 2% (w/v) benzamidine hydrochloride and 30 mM MgCl2