9JIS

Crystal structure of V30M-TTR in complex with aclonifen

This is a non-PDB format compatible entry.

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	2023-06-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 21 21 2
Unit cell lengths	43.113, 84.561, 63.552
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.280 - 1.410
R-factor	0.1594
Rwork	0.158
R-free	0.18910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pwe
RMSD bond length	0.006
RMSD bond angle	0.785
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]	43.110	1.430
High resolution limit [Å]	1.410	1.410
Rmeas	0.049	1.075
Rpim	0.018	0.386
Number of reflections	45611	2204
<I/σ(I)>	21.2	2.1
Completeness [%]	100.0
Redundancy	7.3
CC(1/2)	1.000	0.783

Crystallization Conditions

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