9QS1

Tetrapodal ancestor of L-amino acid oxidases

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	2023-06-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96546
Spacegroup name	P 43 21 2
Unit cell lengths	94.515, 94.515, 190.062
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	84.630 - 2.500
R-factor	0.20701
Rwork	0.205
R-free	0.24578
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.466
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]	190.060	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.129	2.009
Rmeas	0.135	2.089
Rpim	0.038	0.567
Total number of observations	393838	45297
Number of reflections	30578	3364
<I/σ(I)>	14.2	1.4
Completeness [%]	99.9
Redundancy	12.9	13.5
CC(1/2)	0.998	0.636

Crystallization Conditions

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