8TTI

Trp-6-Halogenase BorH complexed with FAD and Trp

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	73.680, 157.410, 112.830
Unit cell angles	90.00, 104.06, 90.00

Refinement procedure

Resolution	54.720 - 1.980
R-factor	0.2293
Rwork	0.229
R-free	0.27010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.493
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.720	54.720	2.050
High resolution limit [Å]	1.980	4.270	1.980
Rmerge	0.135	0.046	1.316
Rmeas	0.190	0.065	1.861
Rpim	0.135	0.046	1.316
Number of reflections	163198	15827	16589
<I/σ(I)>	3.7	9.5	0.62
Completeness [%]	94.6	90.6
Redundancy	1.9	1.9	1.9
CC(1/2)	0.980	0.988	0.100

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.