4K0Y

Structure of PIM-1 kinase bound to N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2008-04-23
Wavelength(s)	1.54
Spacegroup name	P 65
Unit cell lengths	96.830, 96.830, 80.716
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.415 - 1.954
R-factor	0.1768
Rwork	0.175
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.061
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.716	80.716	2.060
High resolution limit [Å]	1.954	6.180	1.954
Rmerge		0.017	0.554
Total number of observations		11073	22987
Number of reflections	30709
<I/σ(I)>	32	36.5	1.4
Completeness [%]	98.4	99.8	89.6
Redundancy	10	10.7	5.7

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