4E6D

JAK2 kinase (JH1 domain) triple mutant in complex with compound 7

Experimental procedure

Experimental method	SINGLE
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	2009-10-14
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 41
Unit cell lengths	111.035, 111.035, 70.575
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.562 - 2.220
R-factor	0.1622
Rwork	0.160
R-free	0.20270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.450
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (dev_991)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	2.340
High resolution limit [Å]	2.200	2.220
Rmerge	0.096	0.517
Number of reflections	42879
<I/σ(I)>	14.6	4.2
Completeness [%]	100.0	100
Redundancy	7.4	7.5

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