9V5X

PfDXR - Mn2+ - SHOK317 - NADPH quaternary 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	51.652, 78.016, 111.145
Unit cell angles	90.00, 92.94, 90.00

Refinement procedure

Resolution	51.580 - 1.690
R-factor	0.1697
Rwork	0.168
R-free	0.19557
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.720
Data reduction software	xia2
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.580	1.720
High resolution limit [Å]	1.690	1.690
Number of reflections	98579	4883
<I/σ(I)>	6.7	1
Completeness [%]	99.9
Redundancy	4.1
CC(1/2)	0.995	0.525

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