7POO

Crystal structure of profragilysin-3 (proBFT-3) from Bacteroides fragilis in complex with foliosidine in P212121.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97926
Spacegroup name	P 21 21 21
Unit cell lengths	69.550, 83.060, 157.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.470 - 2.700
R-factor	0.2163
Rwork	0.215
R-free	0.24250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p24
RMSD bond length	0.009
RMSD bond angle	0.920
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.10.3 (6-FEB-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	157.500	2.730
High resolution limit [Å]	2.700	2.700
Rmerge	0.184	0.962
Number of reflections	25344	724
<I/σ(I)>	9.8
Completeness [%]	98.1
Redundancy	5.7
CC(1/2)	0.990	0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	25 % (w/v) PEG 3350 0.2 M ammonium acetate 0.1M Bis Tris pH 5.5 Cryoprotection by soaking for 15-30 seconds in mother liquor supplemented with 2.5M L-proline.