3WZK

CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH N-cyclopropyl-4-(8-((thiophen-2-ylmethyl)amino)imidazo[1,2-a]pyrazin-3-yl)benzamide

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	2009-04-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	I 2 2 2
Unit cell lengths	70.820, 109.350, 113.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.300
R-factor	0.2244
Rwork	0.222
R-free	0.27990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.243
Data reduction software	iMOSFLM
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]	78.685	40.430	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge		0.036	0.520
Rpim		0.021	0.271
Total number of observations		2347	11151
Number of reflections	19152
<I/σ(I)>	9	18.7	2.3
Completeness [%]	96.6	89.1	97.2
Redundancy	4	3.9	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1M PIPES pH6.5, 12.3%(w/v) PEG3350, 0.0818M magnesium sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 293K