7PND

Crystal structure of profragilysin-3 (proBFT-3) from Bacteroides fragilis at 1.85 A resolution.

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
Wavelength(s)	0.91190
Spacegroup name	P 21 21 21
Unit cell lengths	68.720, 82.740, 158.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.070 - 1.850
R-factor	0.1888
Rwork	0.189
R-free	0.21120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p24
RMSD bond length	0.008
RMSD bond angle	0.910
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]	63.070	1.870
High resolution limit [Å]	1.850	1.850
Number of reflections	78068	2110
<I/σ(I)>	13.4
Completeness [%]	100.0
Redundancy	13
CC(1/2)	0.999	0.706

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	18% (w/v) PEG3350, 0.2 M magnesium formate, pH 5.9.