5V82

PIM1 kinase in complex with Cpd17 (1-(6-(4,4-difluoropiperidin-3-yl)pyridin-2-yl)-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-14
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0
Spacegroup name	P 65
Unit cell lengths	96.485, 96.485, 80.628
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.779 - 1.888
R-factor	0.1824
Rwork	0.181
R-free	0.19860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.025
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.779	80.650	1.839
High resolution limit [Å]	1.833	8.504	1.833
Rmerge	0.035	0.017	0.868
Rmeas	0.037	0.018	0.920
Rpim	0.011	0.006	0.302
Number of reflections	37600
<I/σ(I)>	29.8
Completeness [%]	100.0	100	100
Redundancy	10.1	9.4	9.1
CC(1/2)	1.000	1.000	0.848

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	289	0.1 M Tris 8.5, LiSO4, PEG 4000