9BVF

Identification of multiple ligand hotspots on SOS2, compound 6

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	63.016, 86.246, 107.238
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.508 - 1.822
R-factor	0.1801
Rwork	0.179
R-free	0.21320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.807
Data reduction software	HKL-2000
Data scaling software	HKL-2000
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	1.860
High resolution limit [Å]	1.822	4.970	1.830
Rmerge	0.091	0.044	1.040
Rmeas	0.099	0.048	1.131
Rpim	0.038	0.019	0.440
Number of reflections	52763	2853	2621
<I/σ(I)>	9.2
Completeness [%]	100.0	99.9	100
Redundancy	6.7	6.2	6.5
CC(1/2)	0.998	0.998	0.659

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	22% PEG3350, 100 mM Bis-Tris propane, pH 7.5, 200 mM sodium sulfate, 5% glycerol