6UH4

B. theta Bile Salt Hydrolase with covalent inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	98.580, 99.520, 162.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.290 - 3.510
R-factor	0.2479
Rwork	0.238
R-free	0.29160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ufy
RMSD bond length	0.002
RMSD bond angle	0.495
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.290	3.632
High resolution limit [Å]	3.500	3.506
Number of reflections	20034	1916
<I/σ(I)>	7.84
Completeness [%]	97.0
Redundancy	5
CC(1/2)	0.997	0.591

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	21% PEG 3350 100 mM Sodium Citrate Tribasic Dihydrate pH 5.0