7CE6

Crystal structure of T2R-TTL-Compound9 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	2017-04-14
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97852
Spacegroup name	P 21 21 21
Unit cell lengths	105.305, 157.529, 182.426
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.992 - 2.695
R-factor	0.2244
Rwork	0.224
R-free	0.24850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i55
RMSD bond length	0.004
RMSD bond angle	0.800
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.760
High resolution limit [Å]	2.695	2.695
Rpim	0.060
Number of reflections	84295	5579
<I/σ(I)>	12.86
Completeness [%]	100.0
Redundancy	6.7
CC(1/2)		0.634

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	6% poly(ethylene glycol) 4000, 8% glycerol, 0.1 M MES (pH 6.7), 30 mM CaCl2 and 30 mM MgCl2.