6C7Y

Crystal structure of inhibitory protein SOCS1 in complex with JAK1 kinase domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	77
Detector technology	CCD
Collection date	2015-10-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 41 21 2
Unit cell lengths	83.926, 83.926, 161.438
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.613 - 2.499
R-factor	0.21
Rwork	0.207
R-free	0.24140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 6C5X & 3EYH
RMSD bond length	0.001
RMSD bond angle	0.478
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.613	40.613	2.560
High resolution limit [Å]	2.500	11.180	2.500
Rmerge	0.113	0.024	1.701
Rmeas	0.121	0.026	1.814
Total number of observations	171700
Number of reflections	20768	293	1496
<I/σ(I)>	15.77	55.73	1.66
Completeness [%]	99.9	95.4	99.8
Redundancy	8.268	6.246	8.419
CC(1/2)	0.999	0.999	0.607

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	281	100mM HEPES pH 7.0, 14% (w/v) PEG8000, 100mM magnesium acetate, 2mM TCEP