5CB4

Crystal structure of T2R-TTL-Tivantinib complex

Experimental procedure

実験手法	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-12-08
Detector	PSI PILATUS 6M
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
格子定数 [Å]	105.060, 158.444, 181.825
格子定数 [度]	90.00, 90.00, 90.00

精密化法

残基	39.818 - 2.193
R因子	0.2085
Rwork	0.207
R-free	0.23240
結合長の平均二乗偏差(RMSD) [Å]	0.005
結合角の平均二乗偏差(RMSD) [度]	0.676
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Quality characteristics

	Overall
分解能 [Å] (低)	50.000
分解能 [Å] (高)	2.193
独立反射数	154428
<I/σ(I)>	18.7
完全性 [%]	100.0
冗長性	6.8

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	VAPOR DIFFUSION, SITTING DROP	6.7	293	6% polyethylene glycol 4000, 8% glycerol, 0.1 M MES, 30 mM CaCl2, 30 mM MgCl2, pH 6.7