9QSO

Tetrapodal ancestor of L-amino acid oxidases co-crystallised with indole-3-pyruvate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96546
Spacegroup name	P 43 21 2
Unit cell lengths	95.532, 95.532, 187.607
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.810 - 2.980
R-factor	0.22361
Rwork	0.220
R-free	0.28909
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.432
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0411)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.810	3.080
High resolution limit [Å]	2.980	2.980
Rmerge	0.200	1.800
Rmeas	0.227	1.200
Rpim	0.063	0.892
Number of reflections	18521	1785
<I/σ(I)>	10.7
Completeness [%]	100.0
Redundancy	12.8	13.4
CC(1/2)	0.996	0.488

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	50 mM HEPES (pH 7.4), 500 mM NaCl, and 10% (v/v) glycerol, 10 mM indole-3-pyruvate