5HY5

Crystal Structure of a Tryptophan 6-halogenase (SttH) from Streptomyces toxytricini

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-09-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9686
Spacegroup name	C 1 2 1
Unit cell lengths	171.660, 101.570, 83.120
Unit cell angles	90.00, 99.08, 90.00

Refinement procedure

Resolution	32.158 - 2.680
R-factor	0.1975
Rwork	0.196
R-free	0.23250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Inhouse Model
RMSD bond length	0.002
RMSD bond angle	0.612
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((dev_2006: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.160	2.780
High resolution limit [Å]	2.680	2.680
Rmerge	0.150	0.740
Number of reflections	39583
<I/σ(I)>	9.4	1.9
Completeness [%]	100.0	100
Redundancy	3.8	3.7
CC(1/2)	0.980

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	Protein -20 mM HEPES, 100 mM NaCl, pH 7.2 buffer Reservoir - 0.1 M Bis Tris propane pH 6.5, 0.2 M sodium bromide, 20 % w/v PEG 3350