6SLS

Flavin-dependent tryptophan 6-halogenase Thal in complex with 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	2018-06-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97630
Spacegroup name	P 64
Unit cell lengths	138.560, 138.560, 142.050
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.640 - 2.320
R-factor	0.1833
Rwork	0.181
R-free	0.22460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6h43
RMSD bond length	0.008
RMSD bond angle	1.507
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	2.370
High resolution limit [Å]	2.320	2.320
Rmerge	0.061	1.904
Rmeas	0.064	1.944
Rpim	0.020	0.590
Number of reflections	66881	4488
<I/σ(I)>	28.5	1.8
Completeness [%]	100.0	100
Redundancy	20.8	21.4
CC(1/2)	1.000	0.812

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	293.5	reservoir: 0.1 M HEPES pH 7.8, 1.3 M K2HPO4/NaH2PO4 protein concentration: ~15mg/mL drop ratio: 2:1 (P:R) protein buffer: 10 mM Tris pH 7.4, 50 mM NaCl and 1 mM TCEP