6V94

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	183.832, 183.832, 178.605
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.720 - 1.800
R-factor	0.1585
Rwork	0.158
R-free	0.17180
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 (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.097	0.034	0.875
Rmeas	0.102	0.036	0.920
Rpim	0.030	0.010	0.280
Total number of observations	1635867
Number of reflections	140282	7401	6955
<I/σ(I)>	9
Completeness [%]	99.9	99.9	99.8
Redundancy	11.7	11.9	10.7
CC(1/2)		0.999	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	4	293	0.1 M sodium acetate, 2.0 M sodium formate, pH 4.0