7CPQ

crystal structure of T2R-TTL-(+)-6-Cl-JP18 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL19U1
Synchrotron site	NFPSS
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-06
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9875
Spacegroup name	P 21 21 21
Unit cell lengths	104.877, 156.616, 182.624
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.904 - 2.595
R-factor	0.222
Rwork	0.220
R-free	0.26660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o2b
RMSD bond length	0.010
RMSD bond angle	0.869
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.910	2.688
High resolution limit [Å]	2.594	2.594
Rmerge	0.200
Number of reflections	92838	7549
<I/σ(I)>	23
Completeness [%]	99.4
Redundancy	12.9
CC(1/2)	0.987	0.708

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	6-10% PEG 4k, 4-10% glycerol, 30 mM MgCl2, 100 mM MES/Imidazole pH 6.5-6.9