5EI2

Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-X
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-04-09
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.54
Spacegroup name	I 2 2 2
Unit cell lengths	69.640, 102.140, 109.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.310 - 2.670
R-factor	0.2389
Rwork	0.236
R-free	0.29500
RMSD bond length	0.010
RMSD bond angle	1.160
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall
Low resolution limit [Å]	39.760
High resolution limit [Å]	2.660
Number of reflections	11505
<I/σ(I)>	9.4
Completeness [%]	99.4
Redundancy	16.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291.15	0.1 M Bis-Tris propane 0.2 M MgCl2 0.2 M Sodium formate 20% PEG3350