9V5U

PfDXR - Mn2+ - SHOK344 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	2024-06-02
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.018
Spacegroup name	P 1 21 1
Unit cell lengths	51.931, 78.049, 111.211
Unit cell angles	90.00, 93.43, 90.00

Refinement procedure

Resolution	63.850 - 1.530
R-factor	0.16523
Rwork	0.164
R-free	0.19049
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.872
Data reduction software	xia2
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.850	1.560
High resolution limit [Å]	1.530	1.530
Number of reflections	131806	6453
<I/σ(I)>	10.7	1.2
Completeness [%]	98.7
Redundancy	4.1
CC(1/2)	0.999	0.615

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