9Q04

Biotin halogenase BtnX, with 2R-chlorobiotin from the in crystallo aerobic reaction

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-03-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92019
Spacegroup name	P 21 21 21
Unit cell lengths	51.068, 79.278, 175.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.150 - 1.960
R-factor	0.2243
Rwork	0.223
R-free	0.25590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.846
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.154	1.993
High resolution limit [Å]	1.960	1.960
Number of reflections	50720	2542
<I/σ(I)>	8.8
Completeness [%]	97.2	100
Redundancy	13.14
CC(1/2)	0.300	0.370

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	1:1 v/v mixing of crystallographic solution (28% w/v PEG4000, 0.1 M TRIS, pH 8.0, 0.2 M lithium sulfate) with protein solution (5.0 mg/mL purified BtnX, 1.0 mM alpha-ketoglutarate, 1.75 mM biotin, 50 mM NaCl). After crystallization 0.5 M of (NH4)2Fe(SO4)2 was added under aerobic conditions, followed by 30% v/v ethylene glycol