8CJD

AetF, a single-component flavin-dependent tryptophan halogenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 43
Unit cell lengths	123.790, 123.790, 88.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.860 - 1.700
R-factor	0.1602
Rwork	0.159
R-free	0.18460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	ALPHAFOLD2 MODEL LOCAL INSTALLATION
RMSD bond length	0.008
RMSD bond angle	0.845
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	1.800
High resolution limit [Å]	1.700	1.700
Rmeas	0.090	1.322
Number of reflections	145683	23109
<I/σ(I)>	16.19	1.33
Completeness [%]	99.7	98.4
Redundancy	14.03	13.57
CC(1/2)	0.999	0.692

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