6H43

Flavin-dependent Tryptophan 6-halogenase Thal

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	2017-04-20
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9
Spacegroup name	P 64
Unit cell lengths	139.470, 139.470, 142.510
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.890 - 2.200
R-factor	0.17168
Rwork	0.170
R-free	0.21110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oam 2aqj 2weu 5hy5
RMSD bond length	0.011
RMSD bond angle	1.457
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.890	2.260
High resolution limit [Å]	2.200	2.200
Rmeas	0.140	1.841
Number of reflections	79654	5887
<I/σ(I)>	11.5	2
Completeness [%]	100.0	100
Redundancy	8.5	8.4
CC(1/2)	0.998	0.634

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	reservoir: 0.1 M Tris pH 8.5, 1.5 M K2HPO4/KH2PO4 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