6IB5

Mutant of flavin-dependent tryptophan halogenase Thal with altered regioselectivity (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	2018-09-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9762
Spacegroup name	P 64
Unit cell lengths	139.260, 139.260, 144.330
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.110 - 2.120
R-factor	0.1646
Rwork	0.163
R-free	0.19160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6h44
RMSD bond length	0.007
RMSD bond angle	0.866
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.14rc3_3199: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.180
High resolution limit [Å]	2.120	2.120
Rmeas	0.076	1.857
Number of reflections	89845	6649
<I/σ(I)>	20.74	2.05
Completeness [%]	100.0	100
Redundancy	17.89	18.66
CC(1/2)	1.000	0.763

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.4	293	0.1 M bicine pH 8.4, 1.3 M K2HPO4/KH2PO4 protein concentration: ~15 mg/mL protein buffer: 10 mM Tris pH 7.4, 50 mM NaCl and 1 mM TCEP drop ratio: 2:1 (P:R)