9V5W

PfDXR - Mn2+ - SHOK317 ternary complex

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-16
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	51.699, 77.267, 111.146
Unit cell angles	90.00, 92.83, 90.00

Refinement procedure

Resolution	51.640 - 1.670
R-factor	0.16165
Rwork	0.160
R-free	0.18877
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.767
Data reduction software	xia2
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.640	1.700
High resolution limit [Å]	1.670	1.670
Number of reflections	100404	4883
<I/σ(I)>	8.7	1.3
Completeness [%]	99.2
Redundancy	4.1
CC(1/2)	0.997	0.577

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