7POU

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-03
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91190
Spacegroup name	P 41 21 2
Unit cell lengths	83.950, 83.950, 266.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	80.060 - 2.030
R-factor	0.2109
Rwork	0.211
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p24
RMSD bond length	0.008
RMSD bond angle	0.900
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]	80.060	2.050
High resolution limit [Å]	2.030	2.030
Rmerge	0.115	2.073
Number of reflections	62673	1694
<I/σ(I)>	23.7
Completeness [%]	100.0
Redundancy	26.4
CC(1/2)	1.000	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	22% (w/v) PEG3350, 0.2 M ammonium sulfate 0.1M Bis Tris pH 5.5 Cryoprotection by soaking for 15-30 seconds in mother liquor supplemented with 2.5M L-proline.