6BMR

Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP244

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	2014-10-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 1 21 1
Unit cell lengths	46.230, 214.660, 56.030
Unit cell angles	90.00, 96.96, 90.00

Refinement procedure

Resolution	107.000 - 2.205
R-factor	0.17
Rwork	0.167
R-free	0.22400
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ehr
RMSD bond length	0.010
RMSD bond angle	1.090
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	BUSTER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	107.330	2.212
High resolution limit [Å]	2.205	2.205
Rmerge	0.149	0.916
Number of reflections	54204	534
<I/σ(I)>	8.2	2.1
Completeness [%]	99.8	99.8
Redundancy	3.4	3.5
CC(1/2)	0.991	0.633

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	17% PEG3350, 200MM AMMONIUM PHOSPHATE