9EM1

Human pyridoxal phosphatase in complex with 7,8-dihydroxyflavone and phosphate

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	2024-02-16
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.873128
Spacegroup name	P 43 21 2
Unit cell lengths	53.963, 53.963, 211.752
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.160 - 1.500
R-factor	0.1714
Rwork	0.170
R-free	0.19390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.084
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.080	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.126	4.893
Rmeas	0.127	4.942
Rpim	0.018	0.689
Number of reflections	51537	2467
<I/σ(I)>	24.6	1.4
Completeness [%]	100.0	100
Redundancy	50.7	51
CC(1/2)	0.991	0.526

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	PDXP at 10 mg/ml in 50 mM Triethanolamine, 250 mM NaCl and 5 mM MgCl2 was crystallized against 0.1 M Tris pH 8.5, 1 M diammonium hydrogen phosphate