7AQU

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	54.580, 118.570, 87.100
Unit cell angles	90.00, 104.04, 90.00

Refinement procedure

Resolution	48.579 - 1.630
Rwork	0.167
R-free	0.20230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6H43 chain A
RMSD bond length	0.010
RMSD bond angle	1.595
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.670
High resolution limit [Å]	1.630	1.630
Rmeas	0.079	1.146
Number of reflections	129082	8424
<I/σ(I)>	15.33	1.97
Completeness [%]	96.6	85.3
Redundancy	7.03	6.73
CC(1/2)	0.999	0.748

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293.5	reservoir solution: 0.1 M bicine pH 9.0, 20 % (w/v) PEG 4000, 10 % (v/v) glycerol, 0.02 M amino acid mix consisting of L-Glu, L-Ala, D-Ala, Gly, L-Lys, D-Lysis, L-Ser and D-Ser; 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)