8WR2

Crystal Structure of Human Pyridoxal Kinase with bound Luteolin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.987
Spacegroup name	I 2 2 2
Unit cell lengths	94.540, 116.110, 169.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.480 - 1.940
R-factor	0.185
Rwork	0.184
R-free	0.20890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yxt
RMSD bond length	0.008
RMSD bond angle	0.962
Data reduction software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.860	2.009
High resolution limit [Å]	1.940	1.940
Rmerge		0.013
Rmeas		0.018
Rpim		0.013
Number of reflections	68964	68956
<I/σ(I)>	24.45	2.09
Completeness [%]	100.0
Redundancy	2
CC(1/2)	1.000	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291.5	100 mM HEPES pH 7.0, 66% v/v MPD, and 3% w/v D-(+)-Thehalose dihydrate