4EPY

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	2011-11-05
Detector	Bruker Platinum 135
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	38.982, 41.481, 91.663
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.130 - 1.801
R-factor	0.1625
Rwork	0.161
R-free	0.19910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4epv
RMSD bond length	0.004
RMSD bond angle	0.829
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.2_869))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.130	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.087	0.098
Number of reflections	13808
<I/σ(I)>	13.8	7
Completeness [%]	96.0	39.8
Redundancy		1.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	291	28% PEG4000, 0.1 M MMT, 0.2 M ammonium chloride, VAPOR DIFFUSION, SITTING DROP, temperature 291K