7AQV

Flavin-dependent tryptophan halogenase Thal: N-terminally His-tagged form of quintuple mutant (NHis-Thal-RebH5)

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
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	56.000, 119.110, 87.330
Unit cell angles	90.00, 104.83, 90.00

Refinement procedure

Resolution	49.280 - 1.840
R-factor	0.168
Rwork	0.166
R-free	0.19920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6h43
RMSD bond length	0.004
RMSD bond angle	0.655
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_3965)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.890
High resolution limit [Å]	1.840	1.840
Rmeas	0.077	1.182
Number of reflections	95688	7071
<I/σ(I)>	14.44	1.97
Completeness [%]	99.9	99.9
Redundancy	6.87	6.97
CC(1/2)	0.999	0.801

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	reservoir solution: 0.1 M Bicine pH 9.0, 10 % (w/v) PEG 4000, 5 mM tryptophan; protein buffer solution: 10 mM TRIS, 50 mM NaCl, 1 mM TCEP; protein concentration: ~15 mg/mL; drop ratio: 100 nL+100 nL (protein + reservoir)