8QFW

Murine pyridoxal phosphatase in complex with 7,8-dihydroxyflavone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	I 2 3
Unit cell lengths	167.011, 167.011, 167.011
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.640 - 2.000
R-factor	0.1856
Rwork	0.184
R-free	0.20940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.531
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.120
High resolution limit [Å]	2.000	2.000
Rmerge	0.190	3.667
Rmeas	0.192	3.713
Rpim	0.030	0.772
Number of reflections	52033	8286
<I/σ(I)>	20.66	1.21
Completeness [%]	99.8	98.7
Redundancy	41	40.66
CC(1/2)	1.000	0.516

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	295	Protein solution: 10 mg/ml protein in 50 mM triethanolamine, 250 mM NaCl and 5 mM MgCl2 at pH 7.4 with 3-fold molar excess of 7,8-DHF Reservoir solution 0.1 M phosphate-citrate buffer and 40% v/v PEG 300