6V9F

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	183.851, 183.851, 178.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.110 - 1.849
R-factor	0.157
Rwork	0.157
R-free	0.17070
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	1.880
High resolution limit [Å]	1.849	5.020	1.850
Rmerge	0.103	0.038	1.175
Rmeas	0.108	0.040	1.227
Rpim	0.030	0.012	0.354
Number of reflections	128455	6822	6332
<I/σ(I)>	6.3
Completeness [%]	99.4	99.8	98.7
Redundancy	12.2	11.9	11.7
CC(1/2)		0.999	0.726

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