7OGN

Crystal structure of T2R-TTL -mebendazole complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979257
Spacegroup name	P 21 21 21
Unit cell lengths	104.900, 158.010, 179.689
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.350 - 2.200
R-factor	0.21
Rwork	0.209
R-free	0.23420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o2b
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.350	50.350	2.240
High resolution limit [Å]	2.200	12.050	2.200
Rmerge	0.074	0.031	1.354
Rmeas	0.078	0.033	1.427
Rpim	0.025	0.011	0.446
Total number of observations	1440160	8782	72994
Number of reflections	150908	1046	7375
<I/σ(I)>	16.7	51.7	1.7
Completeness [%]	99.6	98.8	98.8
Redundancy	9.5	8.4	9.9
CC(1/2)	0.999	0.999	0.670

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295.15	MES, Imidazole, calcium chloride, magnesium chloride, L-Tyrosine, glycerol, PEG 4000