8WGS

Crystal structure of V30M-TTR in complex with compound 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.7
Spacegroup name	P 21 21 2
Unit cell lengths	43.329, 85.949, 63.863
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.691 - 1.801
R-factor	0.1881
Rwork	0.187
R-free	0.21440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.156
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]	42.970	1.870
High resolution limit [Å]	1.800	1.800
Rmeas	0.084	0.610
Rpim	0.028	0.209
Number of reflections	22569	2123
<I/σ(I)>	16.2	3.7
Completeness [%]	99.2
Redundancy	8.4
CC(1/2)	0.998	0.939

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 400, sodium acetate, calcium chloride