9TAU

De novo photoenzyme variant ABLE-E116C-TXT V111H-L53A (photoABLE2 precursor) in complex with substrate

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 P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-05-25
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	46.510, 46.570, 47.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.010 - 1.400
R-factor	0.18833
Rwork	0.186
R-free	0.22599
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.120
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	1.500
High resolution limit [Å]	1.400	1.400
Rmerge	0.061	0.061
Number of reflections	20104	3677
<I/σ(I)>	17.42	4.42
Completeness [%]	96.4	95.8
Redundancy	5.1	5.21

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.2 M Ammonium fluoride 20 % (w/v) PEG 3350