5CB4

Crystal structure of T2R-TTL-Tivantinib complex

Experimental procedure

Experimental method	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
Unit cell lengths	105.060, 158.444, 181.825
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.818 - 2.193
R-factor	0.2085
Rwork	0.207
R-free	0.23240
RMSD bond length	0.005
RMSD bond angle	0.676
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.193
Number of reflections	154428
<I/σ(I)>	18.7
Completeness [%]	100.0
Redundancy	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
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