8W45

X-ray crystal structure of V30M-TTR in complex with pinostilbene

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	2022-02-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 21 21 2
Unit cell lengths	43.401, 84.371, 63.229
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.614 - 1.100
R-factor	0.1445
Rwork	0.143
R-free	0.16460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.892
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]	35.090	1.140
High resolution limit [Å]	1.100	1.100
Rmeas	0.046	0.554
Rpim	0.017	0.255
Number of reflections	91660	7218
<I/σ(I)>	20.4	2.5
Completeness [%]	96.6
Redundancy	6.81
CC(1/2)	0.999	0.846

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Disodium malonate, 0.1M NaOAc pH 4.6