8WGT

Crystal structure of V30M-TTR in complex with compound 7

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 6M-F
Wavelength(s)	1
Spacegroup name	P 21 21 2
Unit cell lengths	43.536, 85.273, 63.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.540 - 1.696
R-factor	0.2041
Rwork	0.203
R-free	0.23090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.062
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]	42.640	1.760
High resolution limit [Å]	1.696	1.700
Rmeas	0.116	0.558
Rpim	0.040	0.213
Number of reflections	26271	2445
<I/σ(I)>	13.7	5.5
Completeness [%]	97.3	92.6
Redundancy	7.6
CC(1/2)	0.995	0.896

Crystallization Conditions

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