3WYY

CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH (E)-3-(4-((6-(((3s,5s,7s)-adamantan-1-yl)amino)-4-amino-5-cyanopyridin-2-yl)amino)-2-(cyanomethoxy)phenyl)-N-(2-methoxyethyl)acrylamide

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	2008-09-19
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	I 2 2 2
Unit cell lengths	70.587, 106.403, 114.318
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 3.050
R-factor	0.2286
Rwork	0.223
R-free	0.28060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.985
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.100
High resolution limit [Å]	3.050	8.270	3.050
Rmerge	0.102	0.040	0.568
Rmeas		0.047	0.671
Rpim		0.024	0.347
Number of reflections	7627
<I/σ(I)>	8.7
Completeness [%]	90.0	78.3	93.9
Redundancy	3.4	3.4	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.35M sodium malonate, 7%(w/v) PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K