8FOX

AbeH (Tryptophan-5-halogenase)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2021-02-13
Detector	RAYONIX MX-300
Wavelength(s)	0.97857
Spacegroup name	P 1 21 1
Unit cell lengths	63.450, 251.130, 68.010
Unit cell angles	90.00, 108.71, 90.00

Refinement procedure

Resolution	60.100 - 1.890
R-factor	0.1578
Rwork	0.158
R-free	0.18560
Structure solution method	MOLECULAR REPLACEMENT
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]	60.100	1.958
High resolution limit [Å]	1.890	1.890
Rmerge	0.046	0.274
Rmeas	0.066	0.388
Rpim	0.046	0.274
Number of reflections	159987	15847
<I/σ(I)>	9.27	2.88
Completeness [%]	99.9	99.37
Redundancy	2	2
CC(1/2)	0.996	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	Drop: 2 uL of 40 uM AbeH/20 mM HEPES pH 7.5/350 mM NaCl + 2 uL of reservoir solution Reservoir solution: 500 uL of 100 mM Bis-Tris Propane pH 7.0, 150 mM MgSO4, 25% (v/v) PEG 3350