4EPX

Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-mediated Activation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2010-01-01
Detector	Bruker Platinum 135
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	39.132, 41.473, 91.726
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.860 - 1.760
R-factor	0.15398
Rwork	0.151
R-free	0.20096
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4epv
RMSD bond length	0.024
RMSD bond angle	2.057
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0119)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.860	1.790
High resolution limit [Å]	1.760	1.760
Rmerge	0.099	0.106
Number of reflections	15330
<I/σ(I)>	15.2	6.8
Completeness [%]	99.5	93.8
Redundancy	4.7	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	291	28% PEG8000, 0.1 M sodium acetate, 5% DMSO, pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K