8BE6

Crystal structure of SOS1-HRas-peptidomimetic2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96858
Spacegroup name	I 4 2 2
Unit cell lengths	142.317, 142.317, 207.583
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.249 - 2.899
R-factor	0.223092415151
Rwork	0.220
R-free	0.27265
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bkd
RMSD bond length	0.004
RMSD bond angle	0.719
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.270	3.070
High resolution limit [Å]	2.899	2.900
Number of reflections	23798	3790
<I/σ(I)>	15.65
Completeness [%]	99.0
Redundancy	9.7
CC(1/2)	0.990	0.520

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	sodium formate 3 M, Tris 100mM pH 8.0