9RUN

Tetrapodal ancestor of L-amino acid oxidase: W377I mutant

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	2025-06-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96546
Spacegroup name	P 21 21 21
Unit cell lengths	90.340, 95.664, 173.753
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	80.150 - 2.260
R-factor	0.2073
Rwork	0.205
R-free	0.25271
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.873
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	95.660	2.310
High resolution limit [Å]	2.260	2.260
Rmerge	0.169	1.413
Rmeas	0.190	1.598
Rpim	0.084	0.726
Total number of observations	314348	18132
Number of reflections	69791	4203
<I/σ(I)>	4.9	0.8
Completeness [%]	98.0
Redundancy	4.5	4.3
CC(1/2)	0.986	0.392

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	0.2 M sodium nitrate, 20% PEG3350