4EPV

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	2010-01-15
Detector	Bruker Platinum 135
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
格子定数 [Å]	39.140, 41.066, 91.955
格子定数 [度]	90.00, 90.00, 90.00

精密化法

残基	45.980 - 1.350
R因子	0.16544
Rwork	0.164
R-free	0.19385
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ept
結合長の平均二乗偏差(RMSD) [Å]	0.029
結合角の平均二乗偏差(RMSD) [度]	2.354
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)	45.980	1.370
分解能 [Å] (高)	1.350	1.350
Rmerge_l_obs	0.092	0.200
独立反射数	32293
<I/σ(I)>	14.2	4.1
完全性 [%]	96.9	72.4
冗長性	4.1	2.2

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	VAPOR DIFFUSION, HANGING DROP	4	291	25% PEG1500, 0.1 M MMT, pH 4, VAPOR DIFFUSION, HANGING DROP, temperature 291K