9H6M

Flavin-dependent tryptophan 7-halogenase RebH in complex with 6-bromo-L-tryptophan

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	2021-08-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9198
Spacegroup name	P 62
Unit cell lengths	114.699, 114.699, 231.427
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.670 - 2.650
R-factor	0.1728
Rwork	0.171
R-free	0.21240
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.002
RMSD bond angle	0.431
Data reduction software	XDS (BUILT=20220220)
Data scaling software	STARANISO (STARANISO 2.4.15)
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.332	2.910
High resolution limit [Å]	2.650	2.650
Rmerge	0.642	2.924
Rmeas	0.661	3.012
Number of reflections	38097	1907
<I/σ(I)>	6.1	1.5
Completeness [%]	76.5	15.6
Redundancy	17.3	17.6
CC(1/2)	0.972	0.738

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	293	0.1 M HEPES pH 6.8, 1.4 M NaH2PO4/K2HPO4; 9 mg/mL RebH (10 mM Tris pH 7.4, 50 mM NaCl, 1 mM DTT); 1 uL protein + 1 uL reservoir