6H8S

CRYSTAL STRUCTURE OF THE MOUSE PROTEIN TYROSINE PHOSPHATASE PTPN5 (STEP) IN COMPLEX WITH COMPOUND BI-0314

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-19
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.00000
Spacegroup name	P 41 21 2
Unit cell lengths	59.303, 59.303, 181.641
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.190 - 1.771
R-factor	0.183
Rwork	0.181
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bij
RMSD bond length	0.008
RMSD bond angle	0.960
Data scaling software	autoPROC ((Version 1.1.7))
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.374	1.927
High resolution limit [Å]	1.771	1.771
Rmerge	0.212	1.793
Number of reflections	25620
<I/σ(I)>	11.4	1.5
Completeness [%]	78.6	18
Redundancy	12.7	10.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	277	26% PEG 3350, 0.1 M Tris pH 7.8, 0.2 M ammonium citrate