5DIA

PIM1 in complex with Cpd36 ((1S,3S)-N1-(6-(5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl)pyridin-2-yl)cyclohexane-1,3-diamine)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 65
Unit cell lengths	97.079, 97.079, 80.687
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.280 - 1.964
R-factor	0.1976
Rwork	0.196
R-free	0.22860
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	84.073	84.073	1.971
High resolution limit [Å]	1.964	9.113	1.964
Rmerge	0.043	0.019	0.645
Total number of observations	221504	1612	1397
Number of reflections	30084
<I/σ(I)>	30.2		3.1
Completeness [%]	97.3	87.9	70.2
Redundancy	7.4	5.4	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	289	PEG 4000, 0.2M LiSO4, 0.1M Tris-HCl