6V9J

Expanding the Chemical Landscape of SOS1 Activators Using Fragment Based Methods

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2019-03-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.98
Spacegroup name	I 4 2 2
Unit cell lengths	183.430, 183.430, 178.449
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.267 - 1.760
R-factor	0.156
Rwork	0.156
R-free	0.16610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nyi
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.790
High resolution limit [Å]	1.760	4.780	1.760
Rmerge	0.105	0.042	0.844
Rmeas	0.108	0.043	0.875
Rpim	0.028	0.011	0.230
Total number of observations	2201847
Number of reflections	148849	7834	7403
<I/σ(I)>	7.8
Completeness [%]	100.0	99.8	100
Redundancy	14.8	14.3	14.4
CC(1/2)		0.999	0.901

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	293	0.1 M sodium acetate, 2.0 M sodium formate, pH 4.0