4EPW

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

Experimental procedure

実験手法	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-01
Detector	Bruker Platinum 135
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
格子定数 [Å]	39.219, 41.924, 91.448
格子定数 [度]	90.00, 90.00, 90.00

精密化法

残基	45.720 - 1.700
R因子	0.1883
Rwork	0.186
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4epv
結合長の平均二乗偏差(RMSD) [Å]	0.026
結合角の平均二乗偏差(RMSD) [度]	2.078
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0119)

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	45.720	1.730
分解能 [Å] (高)	1.700	1.700
Rmerge_l_obs	0.106	0.151
独立反射数	16370
<I/σ(I)>	8.6	4.3
完全性 [%]	94.4	83.8
冗長性		1.8

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	VAPOR DIFFUSION, SITTING DROP		291	32% PEG1500, 0.7% 1-Butanol, pH 6.1-8.7, VAPOR DIFFUSION, SITTING DROP, temperature 291K