4K18

Structure of PIM-1 kinase bound to 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[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	2008-11-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00
Spacegroup name	P 65
Unit cell lengths	95.545, 95.545, 80.060
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.372 - 2.051
R-factor	0.1859
Rwork	0.184
R-free	0.21970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.916
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (dev_1334)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.120
High resolution limit [Å]	2.050	4.420	2.050
Rmerge	0.059	0.045	0.458
Number of reflections	26122
<I/σ(I)>	15.9
Completeness [%]	99.9	99.7	100
Redundancy	7.1	7.1	7.1

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