6H8R

CRYSTAL STRUCTURE OF THE HUMAN PROTEIN TYROSINE PHOSPHATASE PTPN5 (STEP) IN COMPLEX WITH COMPOUND 2

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	2015-03-23
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.00002
Spacegroup name	P 21 21 21
Unit cell lengths	53.095, 64.375, 100.804
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.690 - 1.660
R-factor	0.201
Rwork	0.200
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bij
RMSD bond length	0.008
RMSD bond angle	0.970
Data scaling software	autoPROC ((Version 1.1.7))
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.255	1.795
High resolution limit [Å]	1.655	1.655
Rmerge	0.149	1.195
Number of reflections	33135
<I/σ(I)>	10.3	1.4
Completeness [%]	79.0	18.5
Redundancy	6.5	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	24 % PEG 3350, 0.2 M ammonium sulfate and 0.1 M BIS-Tris pH 5.5