8CJE

AetF, a single-component flavin-dependent tryptophan halogenase, in complex with 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 21 21 21
Unit cell lengths	87.265, 173.718, 173.961
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.300 - 1.800
R-factor	0.1808
Rwork	0.160
R-free	0.18840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8cjd
RMSD bond length	0.009
RMSD bond angle	0.967
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	1.910
High resolution limit [Å]	1.800	1.800
Rmeas	0.193	3.095
Number of reflections	244069	38986
<I/σ(I)>	10.19	0.61
Completeness [%]	99.9	99.5
Redundancy	13.29	13.62
CC(1/2)	0.998	0.251

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 250 nL L-Trp solution (37.5 mM L-Trp, 25 % (v/v) ethylene glycol)