4E6Q

JAK2 kinase (JH1 domain) triple mutant in complex with compound 12

Experimental procedure

Experimental method	SINGLE
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	50.502, 103.854, 69.999
Unit cell angles	90.00, 90.02, 90.00

Refinement procedure

Resolution	50.502 - 1.948
R-factor	0.189
Rwork	0.186
R-free	0.23410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.920
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	PHENIX (dev_991)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.502	50.502	2.050
High resolution limit [Å]	1.948	6.160	1.948
Rmerge		0.021	0.357
Total number of observations		6113	21068
Number of reflections	52039
<I/σ(I)>	12.6	29.8	2.1
Completeness [%]	98.7	99.2	96.6
Redundancy	3.5	3.6	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	0.025 M Bicine pH 8.5, 0.25 M NaCl, 20% glycerol, vapor diffusion, hanging drop, temperature 277K