8CJF

AetF, a single-component flavin-dependent tryptophan halogenase, in complex with 5-bromo-L-tryptophan

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-25
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.91840
Spacegroup name	P 43
Unit cell lengths	122.700, 122.700, 87.418
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.480 - 1.900
R-factor	0.1843
Rwork	0.183
R-free	0.20750
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	8cjd
RMSD bond length	0.003
RMSD bond angle	0.579
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	2.010
High resolution limit [Å]	1.900	1.900
Rmeas	0.193	2.616
Number of reflections	201422	32268
<I/σ(I)>	6.55	0.43
Completeness [%]	99.8	98.8
Redundancy	6.91	7.07
CC(1/2)	0.996	0.191

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, 300 nL saturated 5-bromo-L-tryptophan dried up on plate prior to adding protein and reservoir