6SLT

Flavin-dependent tryptophan 6-halogenase Thal in complex with tryptophan and FAD

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)	1.0
Spacegroup name	P 64
Unit cell lengths	138.250, 138.250, 142.010
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.580 - 2.700
R-factor	0.1886
Rwork	0.186
R-free	0.24420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6h43
RMSD bond length	0.009
RMSD bond angle	1.588
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.172	1.696
Rmeas	0.181	1.785
Rpim	0.056	0.556
Number of reflections	42328	4441
<I/σ(I)>	14.6	2.1
Completeness [%]	100.0	100
Redundancy	20.7	20.4
CC(1/2)	0.998	0.775

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.4	293.5	reservoir: 0.1M bicine pH 8.4, 1.6M K2HPO4/KH2PO4 protein concentration: ~15mg/mL drop ratio: 2:1 (P:R) protein buffer: 10 mM Tris pH 8.4, 50 mM NaCl and 1 mM TCEP