6V9L

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	183.383, 183.383, 178.069
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.584 - 1.698
R-factor	0.1583
Rwork	0.158
R-free	0.17550
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	5.656	1.730
High resolution limit [Å]	1.698	4.610	1.700
Rmerge	0.102	0.040	0.951
Rmeas	0.106	0.041	0.986
Rpim	0.027	0.011	0.259
Number of reflections	164982	8659	8204
<I/σ(I)>	7.3
Completeness [%]	100.0	99.8	100
Redundancy	14.8	14.4	14.4
CC(1/2)		0.999	0.858

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