8CJG

AetF, a single-component flavin-dependent tryptophan halogenase, in complex with 7-bromo-L-tryptophan

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.88560
Spacegroup name	P 43
Unit cell lengths	122.326, 122.326, 87.163
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.340 - 2.300
R-factor	0.1547
Rwork	0.153
R-free	0.19030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.529
Data reduction software	XDS (BUILT=20220110)
Data scaling software	XDS (BUILT=20220110)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.440
High resolution limit [Å]	2.300	2.300
Rmeas	0.248	1.206
Number of reflections	112302	18128
<I/σ(I)>	7.97	1.64
Completeness [%]	100.0
Redundancy	7.09	6.71
CC(1/2)	0.988	0.524

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293.15	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), drop with 300 nL protein + 300 nL reservoir, crystals soaked with 150 nL 7-bromo-L-tryptophan solution (sat. 7-bromo-L-tryptophan, 25 % (v/v) ethylene glycol)