6YAT

Crystal structure of STK4 (MST1) in complex with compound 6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03320
Spacegroup name	P 41 21 2
Unit cell lengths	111.680, 111.680, 171.486
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.000 - 2.580
R-factor	0.2269
Rwork	0.225
R-free	0.25850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3com
RMSD bond length	0.008
RMSD bond angle	1.094
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.000	47.950	2.720
High resolution limit [Å]	2.580	8.160	2.580
Rmerge	0.077	0.044	0.935
Rmeas	0.088	0.048	1.070
Rpim	0.031	0.018	0.374
Number of reflections	34920	1249	5013
<I/σ(I)>	15
Completeness [%]	100.0	99.1	100
Redundancy	8	6.7	8.1
CC(1/2)	0.998	0.997	0.824

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	11	293.15	0.6 M ammonium sulfate, 0.1 M lithium sulfate and 0.1 M CAPS, pH 11.0