5V80

PIM1 kinase in complex with Cpd1 (1-methyl-4-(3-(6-(piperazin-1-yl)pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl)piperazin-2-one)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-20
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 65
Unit cell lengths	97.669, 97.669, 80.579
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.834 - 2.252
R-factor	0.1771
Rwork	0.175
R-free	0.21220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.924
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.834	2.022
High resolution limit [Å]	2.020	2.020
Rmerge	0.060	1.096
Rpim	0.023
Number of reflections	28768	256
<I/σ(I)>	19.9	2.3
Completeness [%]	99.6	100
Redundancy	7.5	7.6
CC(1/2)	1.000	0.682

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