9T73

Tetrapodal ancestor of L-amino acid oxidase: I224A-Q225H-P361-PREGA-L367 mutant bound to phenylalanine

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	2025-11-01
Detector	DECTRIS PILATUS4 X 4M
Wavelength(s)	0.96546
Spacegroup name	P 1 21 1
Unit cell lengths	88.468, 98.022, 114.806
Unit cell angles	90.00, 96.80, 90.00

Refinement procedure

Resolution	49.010 - 2.820
R-factor	0.2018
Rwork	0.198
R-free	0.27730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.256
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.010	2.920
High resolution limit [Å]	2.820	2.820
Rmerge	0.236	0.938
Rmeas		0.761
Rpim	0.202	0.653
Number of reflections	45676	4524
<I/σ(I)>	3.6
Completeness [%]	97.0
Redundancy	2.9	2.9
CC(1/2)	0.926	0.428

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION	7.4	293	50 mM HEPES (pH 7.4), 200 mM NaCl, and 10% (v/v) glycerol