3WYX

CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 6-((3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-2-(cyclohexylamino)nicotinonitrile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-06-08
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	I 2 2 2
Unit cell lengths	70.250, 105.570, 113.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.900
R-factor	0.2337
Rwork	0.232
R-free	0.27250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.056
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	77.263	38.631	3.060
High resolution limit [Å]	2.900	9.170	2.900
Rmerge		0.056	0.582
Rpim		0.033	0.306
Total number of observations		896	4697
Number of reflections	8121
<I/σ(I)>	9.5	26	1.9
Completeness [%]	84.9	74.6	87.9
Redundancy	3.9	3.5	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1M ADA pH6.5, 0.3M potassium iodide, 12%(w/v) PEG8000, VAPOR DIFFUSION, SITTING DROP, temperature 293K