7W9Q

Crystal structure of V30M-TTR in complex with naringenin derivative-14

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	2019-06-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 21 21 2
Unit cell lengths	43.378, 85.380, 63.957
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.507 - 1.599
R-factor	0.1875
Rwork	0.187
R-free	0.20090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4n85
RMSD bond length	0.006
RMSD bond angle	0.850
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.12-2829_1069: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.510	1.660
High resolution limit [Å]	1.599	1.600
Rmeas	0.049	0.792
Number of reflections	31948	3058
<I/σ(I)>	19.3	2.1
Completeness [%]	99.5
Redundancy	5.5
CC(1/2)	0.999	0.774

Crystallization Conditions

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