9BVI

Identification of multiple ligand hotspots on SOS2, compound 2

This is a non-PDB format compatible entry.

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	2018-08-18
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.978
Spacegroup name	P 21 21 21
Unit cell lengths	64.014, 86.382, 106.367
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.527 - 1.787
R-factor	0.1746
Rwork	0.174
R-free	0.20210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.974
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (dev_1565)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.780	4.880	1.800
Rmerge	0.066	0.034	1.202
Rmeas	0.070	0.036	1.266
Rpim	0.022	0.012	0.395
Number of reflections	56235	3021	2792
<I/σ(I)>	13.1
Completeness [%]	100.0	99.4	100
Redundancy	10.2	9.4	10.3
CC(1/2)	0.998	0.999	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	22% PEG3350, 100 mM Bis-Tris propane, pH 7.5, 200 mM sodium sulfate, 5% glycerol