4DSU

Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	93
Detector technology	CCD
Collection date	2010-09-03
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00000
Spacegroup name	H 3
Unit cell lengths	79.553, 79.553, 78.055
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	26.018 - 1.700
R-factor	0.1619
Rwork	0.160
R-free	0.20280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.959
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	500.000	1.760
High resolution limit [Å]	1.700	1.700
Number of reflections	20431
<I/σ(I)>	26.7	3.2
Completeness [%]	99.9	100
Redundancy	4.6	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.2 uL + 0.2 uL drops containing 40 mg/mL KRas, 0.1 M TrisCl, 25% polyethylene glycol 4000, 0.2 M NaOAc, 2% benzamidine-HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K