8W46

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

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	43.055, 84.753, 63.534
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.855 - 1.350
R-factor	0.1648
Rwork	0.164
R-free	0.18780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.776
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]	35.250	1.400
High resolution limit [Å]	1.350	1.350
Rmeas	0.031	0.649
Rpim	0.012	0.240
Number of reflections	51890	4993
<I/σ(I)>	28.7	3
Completeness [%]	99.7
Redundancy	7.09
CC(1/2)	1.000	0.884

Crystallization Conditions

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