6CMR

Closed structure of active SHP2 mutant E76D 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	2017-12-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.99997
Spacegroup name	P 2 21 21
Unit cell lengths	41.270, 54.360, 221.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.790 - 2.210
R-factor	0.2271
Rwork	0.224
R-free	0.26050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dgp
RMSD bond length	0.002
RMSD bond angle	0.457
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.790	2.289
High resolution limit [Å]	2.210	2.210
Rmerge	0.165
Rpim	0.073	0.713
Number of reflections	25969	2566
<I/σ(I)>	5.85
Completeness [%]	99.9	100
Redundancy	6.1	6.6
CC(1/2)	0.993

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	15% PEG 20,000 and 10 mM potassium hydrogen tartrate