6CMS

Closed structure of active SHP2 mutant E76K bound to SHP099 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-05-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9795
Spacegroup name	P 2 21 21
Unit cell lengths	40.715, 54.141, 218.847
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.710 - 2.680
R-factor	0.2107
Rwork	0.205
R-free	0.26510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dgp
RMSD bond length	0.002
RMSD bond angle	0.511
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.950	2.830
High resolution limit [Å]	2.680	2.680
Number of reflections	14269	1936
<I/σ(I)>	6.2	2.6
Completeness [%]	99.3	94.9
Redundancy	13.4	13.8
CC(1/2)	0.981	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	291	100 mM bicine pH 9, 100 mM NaCl, 19 % PEG MME 550
1	VAPOR DIFFUSION, SITTING DROP	9	291	100 mM bicine pH 9, 100 mM NaCl, 19 % PEG MME 550