39BB

Crystal structure of GuMH, a flavin-dependent halogenase from the human gut microbiome

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE 7B2
Synchrotron site	CHESS
Beamline	7B2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2026-06-13
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.88560
Spacegroup name	C 1 2 1
Unit cell lengths	191.449, 107.168, 107.379
Unit cell angles	90.00, 104.13, 90.00

Refinement procedure

Resolution	47.980 - 2.380
R-factor	0.1903
Rwork	0.189
R-free	0.23550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.503
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (2.1_6048)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.980	47.990	2.470
High resolution limit [Å]	2.380	5.130	2.380
Rmerge	0.154	0.054	1.037
Rmeas	0.161	0.057	1.085
Rpim	0.047	0.018	0.315
Number of reflections	82484	7939	8359
<I/σ(I)>	14.1	42.4	1.7
Completeness [%]	97.8	92.36	100
Redundancy	12	10.3	11.7
CC(1/2)	0.997	0.998	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	100 mM Trimethylamine N-oxide dihydrate, 100 mM Tris pH 8.5, 20% PEG MME 2,000