8TTJ

Tryptophan-6-halogenase BorH complexed with 6-chlorotryptophan

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-08
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	73.520, 157.971, 112.580
Unit cell angles	90.00, 104.06, 90.00

Refinement procedure

Resolution	35.470 - 1.980
R-factor	0.1997
Rwork	0.199
R-free	0.23650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.532
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.470	2.051
High resolution limit [Å]	1.980	1.980
Rmerge	0.099	0.770
Rmeas	0.140
Rpim	0.099	0.770
Number of reflections	169702	16993
<I/σ(I)>	4.91	1.06
Completeness [%]	98.2	28.67
Redundancy	2	2
CC(1/2)	0.987	0.247

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.1 M Bis-Tris pH 6.5 300 mM (NH4)2SO4 19% (w/v) PEG 8000.