3VQU

CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 4-[(4-amino-5-cyano-6-ethoxypyridin-2- yl)amino]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	2007-12-13
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	I 2 2 2
Unit cell lengths	71.470, 106.070, 112.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.400
R-factor	0.2506
Rwork	0.247
R-free	0.28440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.049
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	77.040	39.812	2.530
High resolution limit [Å]	2.400	7.590	2.400
Rmerge		0.040	0.574
Rmeas		0.065	0.692
Rpim		0.029	0.283
Total number of observations		2852	13908
Number of reflections	17032
<I/σ(I)>	12.8	28.5	2.7
Completeness [%]	100.0	99.2	100
Redundancy	5.6	4.8	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.1M MES pH 6, 13.8% w/v PEG 4000, 0.3M ammonium iodide, VAPOR DIFFUSION, SITTING DROP, temperature 293K