3IOK

2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2

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	2006-10-15
Detector	ADSC
Wavelength(s)	1.00
Spacegroup name	C 2 2 21
Unit cell lengths	93.512, 102.546, 67.602
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.228
Rwork	0.224
R-free	0.27000
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.116
Data reduction software	d*TREK
Data scaling software	d*TREK (9.9.3D)
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.760	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.073	0.296
Total number of observations		9188
Number of reflections	19316
<I/σ(I)>	10.1	4.3
Completeness [%]	99.9	100
Redundancy	4.73	4.81

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	2.1 - 1.5 D-L malic acid, vapor diffusion, temperature 298K