8VSY

Bile salt hydrolase from Arthrobacter citreus with covalent inhibitor AAA-10 bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-10
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.95372
Spacegroup name	C 1 2 1
Unit cell lengths	167.760, 43.840, 87.160
Unit cell angles	90.00, 111.02, 90.00

Refinement procedure

Resolution	42.950 - 1.600
R-factor	0.1369
Rwork	0.136
R-free	0.15670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.177
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1-4487-000)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.410	1.657
High resolution limit [Å]	1.600	1.600
Number of reflections	77222	7571
<I/σ(I)>	16.5
Completeness [%]	98.2
Redundancy	6.9
CC(1/2)	0.998	0.944

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	295	0.1 M HEPES, 21% PEG3350, 0.2 M MgCl2