29OI

AetF, a single-component flavin-dependent tryptophan halogenase, in complex with 8-bromotryptoline

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	2025-11-24
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.9184
Spacegroup name	P 43
Unit cell lengths	122.476, 122.476, 86.246
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.900 - 1.780
R-factor	0.1633
Rwork	0.162
R-free	0.18440
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.004
RMSD bond angle	0.669
Data reduction software	XDS (BUILT=20250430)
Data scaling software	XSCALE (BUILT=20250430)
Phasing software	PHENIX (2.0_5936)
Refinement software	PHENIX (2.0_5936)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.900	1.890
High resolution limit [Å]	1.780	1.780
Rmeas	0.078	1.446
Number of reflections	121870	19464
<I/σ(I)>	17.17	1.54
Completeness [%]	99.6	99.2
Redundancy	12.7	12.7
CC(1/2)	0.999	0.686

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	Morpheus single reagent (condition A6, Morpheus Green Screen, Molecular Dimensions); 30 mM CaCl2, 30 mM MgCl2, 0.1 M HEPES/MOPS pH 7.5, 20 % (v/v) ethylene glycol, 10 % (w/v) PEG 8000; 6 mg/mL AetF (50 mM HEPES pH 7.0, 100 mM NaCl, 1 mM DTT); 300 nL protein + 300 nL reservoir