9SZU

Cerium(III)-bound de novo photoredox enzyme (PLZ2.3)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-07-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0596
Spacegroup name	P 43
Unit cell lengths	93.190, 93.190, 51.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.100
R-factor	0.18229
Rwork	0.179
R-free	0.24063
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.238
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.200
High resolution limit [Å]	2.100	2.100
Rmerge	0.077	0.782
Number of reflections	24843	3286
<I/σ(I)>	7.7	1.6
Completeness [%]	95.7	97.9
Redundancy	2.83	2.85

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	0.1 M Sodium acetate pH 4.6 2.0 M Sodium chloride