4JX7

Crystal structure of Pim1 kinase in complex with inhibitor 2-[(trans-4-aminocyclohexyl)amino]-4-{[3-(trifluoromethyl)phenyl]amino}pyrido[4,3-d]pyrimidin-5(6H)-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 6C1
Synchrotron site	PAL/PLS
Beamline	6C1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-01-13
Detector	ADSC QUANTUM 210
Wavelength(s)	1.2399
Spacegroup name	P 65
Unit cell lengths	97.657, 97.657, 81.106
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.400
R-factor	0.19296
Rwork	0.191
R-free	0.22819
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xqz
RMSD bond length	0.010
RMSD bond angle	1.314
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.400	2.400
Number of reflections	16996
Completeness [%]	98.3	99.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	297	0.7 M sodium potassium tartrate, 0.1 M MES, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 297K