8E5I

Old Yellow Enzyme 1 (NpOYE1) from Neptuniibacter sp.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 43 21 2
Unit cell lengths	95.298, 95.298, 87.602
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.650 - 1.700
R-factor	0.1624
Rwork	0.161
R-free	0.19510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Alphafold
Data reduction software	XDS
Data scaling software	Aimless (0.7.8)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.650	47.650	1.730
High resolution limit [Å]	1.700	8.990	1.700
Rmerge	0.157	0.049	3.925
Rmeas	0.160	0.051	4.002
Rpim	0.031	0.010	0.774
Total number of observations	1198035	8079	61933
Number of reflections	45093	382	2356
<I/σ(I)>	16.6	54.7	1.4
Completeness [%]	100.0	99.5	99.6
Redundancy	26.6	21.1	26.3
CC(1/2)	0.999	0.999	0.517

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	20% PEG 3350, Bis-tris propane pH 6.5