7LQD

Structure of Human MPS1 (TTK) covalently bound to RMS-07 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979180
Spacegroup name	I 2 2 2
Unit cell lengths	69.947, 103.137, 113.851
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.950
R-factor	0.1996
Rwork	0.197
R-free	0.24620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n84
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.800	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.137	1.685
Rmeas	0.145	1.775
Rpim	0.047	0.790
Number of reflections	30369	2135
<I/σ(I)>	8.8	1.5
Completeness [%]	99.9
Redundancy	9.2
CC(1/2)	0.997	0.619

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.8	293	0.05 M magnesium chloride hexahydrate, 0.05 M sodium citrate tribasic, 0.1 M Bis-Tris propane, pH 7.8, 22.5% PEG Smear High