8AD8

Flavin-dependent tryptophan 6-halogenase Thal in complex with a D-Trp-Ser dipeptide

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	137.200, 137.200, 143.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.980 - 2.950
R-factor	0.19528
Rwork	0.192
R-free	0.24988
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6h43
RMSD bond length	0.007
RMSD bond angle	1.465
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.980	3.030
High resolution limit [Å]	2.950	2.950
Rmeas	0.154	1.540
Number of reflections	32396	2386
<I/σ(I)>	16.71	1.99
Completeness [%]	100.0	100
Redundancy	10.54	11.03
CC(1/2)	0.998	0.676

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	Reservoir solution: 100 mM Bicine pH 9.0, 1.6 M KH2PO4/K2HPO4; Protein concentration: 15 mg/ml; Protein buffer: 10 mM Tris pH 7.4, 50 mM NaCl, 1 mM DTT; Drop ratio: 1:1