9V5Z

PfDXR - Mn2+ - SHOK314 - NADPH quaternary complex

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.90000
Spacegroup name	P 1 21 1
Unit cell lengths	51.578, 76.876, 111.148
Unit cell angles	90.00, 92.54, 90.00

Refinement procedure

Resolution	45.010 - 1.580
R-factor	0.16416
Rwork	0.163
R-free	0.18567
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.873
Data reduction software	xia2
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.010	1.600
High resolution limit [Å]	1.580	1.580
Number of reflections	114534	5397
<I/σ(I)>	6.2	1.2
Completeness [%]	96.0
Redundancy	3.1
CC(1/2)	0.991	0.505

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