6BBU

Crystal Structure of JAK1 in complex with compound 25

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1
Spacegroup name	C 2 2 21
Unit cell lengths	46.530, 88.100, 146.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.170 - 2.080
R-factor	0.1846
Rwork	0.183
R-free	0.21350
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	BUSTER
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall
Low resolution limit [Å]	44.200
High resolution limit [Å]	2.080
Number of reflections	77218
<I/σ(I)>	14.4
Completeness [%]	89.8
Redundancy	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		281	250mM NaCl, 5mM TCEP, 10 mM ATP, 10 mM MgCl2, 30% PEG1500, 8% MPD, 0.1M Tris pH 9.0