7ODN

Crystal structure of TD1-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	2020-10-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979257
Spacegroup name	P 1 21 1
Unit cell lengths	73.441, 91.390, 82.671
Unit cell angles	90.00, 97.23, 90.00

Refinement procedure

Resolution	49.110 - 2.330
R-factor	0.192
Rwork	0.190
R-free	0.22750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5nm5
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.16.)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.110	49.110	2.410
High resolution limit [Å]	2.330	9.020	2.330
Rmerge	0.081	0.025	0.796
Rmeas	0.093	0.029	0.913
Rpim	0.045	0.014	0.441
Total number of observations	189889	3235	18547
Number of reflections	45660	825	4418
<I/σ(I)>	11.9	40.9	1.8
Completeness [%]	98.5	98.4	97.9
Redundancy	4.2	3.9	4.2
CC(1/2)	0.997	0.999	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295.15	bis-tris methane, ammonium sulphate,PEG 3350