9H6N

Flavin-dependent tryptophan 6-halogenase Thal in complex with 6-bromo-L-tryptophan

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-17
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 64
Unit cell lengths	136.748, 136.748, 144.358
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.290 - 2.330
R-factor	0.1585
Rwork	0.156
R-free	0.19920
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.002
RMSD bond angle	0.482
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]	19.300	2.580
High resolution limit [Å]	2.330	2.330
Rmerge	0.189	2.786
Rmeas	0.194	2.854
Number of reflections	52933	4814
<I/σ(I)>	15.6	1.5
Completeness [%]	81.0	28.3
Redundancy	21	21.1
CC(1/2)	0.996	0.415

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.8	293	0.1 M bicine pH 8.8, 1.6 M KH2PO4/K2HPO4; 15 mg/mL Thal (10 mM Tris pH 7.4, 50 mM NaCl, 1 mM DTT); 100 nL protein + 100 nL reservoir