5O91

Crystal structure of human Mps1 (TTK) C604W mutant in complex with Cpd-5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-15
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966
Spacegroup name	I 2 2 2
Unit cell lengths	70.670, 111.889, 116.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.760 - 3.200
R-factor	0.2144
Rwork	0.212
R-free	0.25440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mrb
RMSD bond length	0.008
RMSD bond angle	1.189
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (refmac_5.8.0173)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.760	41.760	3.420
High resolution limit [Å]	3.200	9.050	3.200
Rmerge	0.282	0.065	1.784
Rmeas	0.307	0.071	1.947
Rpim	0.120	0.028	0.772
Total number of observations	51034
Number of reflections	7947
<I/σ(I)>	6
Completeness [%]	100.0	99.3	100
Redundancy	6.4	6.2	6.3
CC(1/2)	0.985	0.996	0.538

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	291	12.3% (w/v) PEG 350 MME. 1 mM MgCl2, and 100 mM Tris/HCl