8RS4

Flavin-dependent tryptophan 6-halogenase Thal in complex with tryptoline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-19
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9184
Spacegroup name	P 64
Unit cell lengths	137.590, 137.590, 144.050
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.040 - 2.200
R-factor	0.1705
Rwork	0.169
R-free	0.20370
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.136
Data reduction software	XDS (BUILT=20220820)
Data scaling software	XSCALE (BUILT=20220820)
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.260
High resolution limit [Å]	2.200	2.200
Rmeas	0.157	2.560
Number of reflections	78305	5792
<I/σ(I)>	15.35	0.99
Completeness [%]	100.0	100
Redundancy	10.46	9.48
CC(1/2)	0.998	0.353

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293.15	reservoir: 0.1 M bicine pH 8.0, 1.6 M KH2PO4/K2HPO4; protein: 15 mg/mL Thal-wt (10 mM Tris pH 7.4, 50 mM NaCl, 1 mM DTT); Ratio: 100 nL protein + 100 nL reservoir