4K1B

Structure of PIM-1 kinase bound to N-(5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-((((3R,4R)-3-fluoropiperidin-4-yl)methyl)amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

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	2012-09-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.977
Spacegroup name	P 65
Unit cell lengths	97.993, 97.993, 80.542
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.996 - 2.082
R-factor	0.172
Rwork	0.171
R-free	0.19880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.942
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX (1.8_1068)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.542	80.542	2.190
High resolution limit [Å]	2.082	6.580	2.082
Rmerge		0.012	0.510
Total number of observations		6220	28790
Number of reflections	26448
<I/σ(I)>	33.2	53.6	1.5
Completeness [%]	100.0	99.2	100
Redundancy	7.4	7.1	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	289	PEG4000, 0.2 M lithium sulfate, 0.1 M Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K