8FOV

AbeH (Tryptophan-5-halogenase) bound to FAD and Cl

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2018-11-07
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	56.710, 112.290, 173.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.140 - 1.860
R-factor	0.1661
Rwork	0.166
R-free	0.19430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.638
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]	56.140	1.926
High resolution limit [Å]	1.860	1.860
Rmerge	0.064	0.380
Rmeas	0.091	0.537
Rpim	0.064	0.380
Number of reflections	93637	9276
<I/σ(I)>	7.1	2.06
Completeness [%]	99.6	99.96
Redundancy	2	2
CC(1/2)	0.990	0.708

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	293	Drop:1:1 ratio of reservoir solution and (50uM AbeH/25 mM FAD in 20 mM HEPES pH 7.2 and 35 mM sodium citrate); Reservoir (500 uL): 0.1 M Bis-Tris pH 6.2, 0.2 M magnesium acetate, 11% (v/v) PEG 10,000