9TAT

De novo photoenzyme photoABLE1

This is a non-PDB format compatible entry.

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	2025-08-31
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	46.930, 45.590, 54.510
Unit cell angles	90.00, 92.52, 90.00

Refinement procedure

Resolution	30.000 - 1.150
R-factor	0.1758
Rwork	0.174
R-free	0.20951
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.759
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	1.250
High resolution limit [Å]	1.150	1.150
Rmerge	0.063	0.331
Number of reflections	80196	17526
<I/σ(I)>	10.09	3.24
Completeness [%]	98.1	97.6
Redundancy	3.3	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M MES pH 6.5 25 % (w/v) PEG 3000