3JXW

Discovery of 3H-benzo[4,5]thieno[3,2-d]pyrimidin-4-ones as Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	100
Detector technology	CCD
Detector	MAR CCD 165 mm
Wavelength(s)	1.0000
Spacegroup name	P 65
Unit cell lengths	98.298, 98.298, 80.629
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.560 - 2.800
R-factor	0.21898
Rwork	0.217
R-free	0.26645
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.019
RMSD bond angle	1.868
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.800
Number of reflections	11027
Completeness [%]	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP			VAPOR DIFFUSION, HANGING DROP