9V5Y

PfDXR - Mn2+ - SHOK314 ternary complex

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-30
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.01200
Spacegroup name	P 1 21 1
Unit cell lengths	51.763, 77.554, 111.486
Unit cell angles	90.00, 92.85, 90.00

Refinement procedure

Resolution	63.640 - 1.570
R-factor	0.16867
Rwork	0.167
R-free	0.19499
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.938
Data reduction software	xia2
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.640	1.600
High resolution limit [Å]	1.570	1.570
Number of reflections	122920	5947
<I/σ(I)>	7.8	1
Completeness [%]	99.9
Redundancy	3.5
CC(1/2)	0.997	0.544

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M Tris-HCl pH 8.0, 20%(w/v) PEG6000, and 0.2 M CaCl2