8AD7

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

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	2017-11-28
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9164
Spacegroup name	P 64
Unit cell lengths	138.910, 138.910, 142.590
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.800 - 2.330
Rwork	0.192
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6H43 CHAINA
RMSD bond length	0.007
RMSD bond angle	1.476
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]	50.000	2.390
High resolution limit [Å]	2.330	2.330
Rmeas	0.130	1.710
Number of reflections	66588	4908
<I/σ(I)>	14.09	1.96
Completeness [%]	100.0	100
Redundancy	20.84	21.05
CC(1/2)	0.998	0.746

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.2	293	RESERVOIR: 0.1 M BICINE PH 8.2, 1.6 M K2HPO4/KH2PO4; PROTEIN CONCENTRATION: ~ 15 MG/ML; PROTEIN BUFFER: 10 MM TRIS PH 7.4, 50 MM NACL, 1 MM TCEP; PROTEIN AND SUBSTRATE D-TRP PREINCUBATED BEFORE PLATE SET-UP; DROP RATIO: 1:1