6V9N

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	183.862, 183.862, 178.639
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.728 - 1.648
R-factor	0.1653
Rwork	0.165
R-free	0.17750
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 (1.13rc1_2961)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.680
High resolution limit [Å]	1.648	4.480	1.650
Rmerge	0.107	0.040	1.161
Rmeas	0.112	0.042	1.219
Rpim	0.032	0.012	0.366
Number of reflections	181590	9529	9010
<I/σ(I)>	8.7
Completeness [%]	100.0	99.9	100
Redundancy	11.5	12	10.7
CC(1/2)		0.999	0.785

Crystallization Conditions

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