31DF

human Pyridoxine-5'-phosphate oxidase in complex with PLP-phenelzine in its active site

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-03-12
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.8731
Spacegroup name	P 31 2 1
Unit cell lengths	82.941, 82.941, 59.539
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.505 - 1.890
Rwork	0.186
R-free	0.22530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	1.116
Data scaling software	Aimless
Phasing software	MOLREP (11.7.03)
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.505	1.930
High resolution limit [Å]	1.890	1.890
Rmerge	0.089	0.901
Number of reflections	19254	1207
<I/σ(I)>	15	2.5
Completeness [%]	99.8
Redundancy	10	8.8
CC(1/2)	0.999	0.815

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	293	PEG 3350 12%, MES 0.1 M pH=6.4