7ERI

Crystal structure of V30M-TTR in complex with triclabendazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-26
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1
Spacegroup name	P 21 21 2
Unit cell lengths	42.993, 85.226, 63.727
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.641 - 1.813
R-factor	0.1906
Rwork	0.189
R-free	0.22180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pwe
RMSD bond length	0.007
RMSD bond angle	0.922
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.610	1.880
High resolution limit [Å]	1.810	1.810
Rmeas	0.075	0.648
Rpim	0.024	0.219
Number of reflections	21609	2065
<I/σ(I)>	19	3.5
Completeness [%]	98.6	95.4
Redundancy	9.1
CC(1/2)	0.999	0.882

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG400, CaCl2, NaOAc