5DWR

Identification of N-(4-((1R,3S,5S)-3-amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide (PIM447), a Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (PIM) 1,2 and 3 Kinase Inhibitor in Clinical Trials for Hematological Malignancies

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	160
Detector technology	CCD
Collection date	2009-05-13
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9765
Spacegroup name	P 65
Unit cell lengths	98.233, 98.233, 81.123
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.440 - 2.000
R-factor	0.1748
Rwork	0.173
R-free	0.20220
RMSD bond length	0.010
RMSD bond angle	0.960
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.590	2.110
High resolution limit [Å]	2.000	2.000
Rmerge	0.194	0.436
Number of reflections	30274
<I/σ(I)>	5.6	3.3
Completeness [%]	100.0	100
Redundancy	6.1	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	289	Crystallant: 0.6 to 1.0 mM Ammonium monophosphate (NH4)2HPO4, 200-350 mM sodium chloride, 0.1 M Citrate, pH 5.5, 1ul (10mg/ml) protein : 1ul crystallant