9QDI

Crystal structure of BF3526 peptidase from Bacteroides fragilis in complex with a peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-02-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9786
Spacegroup name	P 1
Unit cell lengths	99.294, 99.435, 103.386
Unit cell angles	74.16, 88.13, 82.44

Refinement procedure

Resolution	29.640 - 1.940
R-factor	0.1729
Rwork	0.171
R-free	0.21270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.989
Data reduction software	FAST_DP
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.640	1.960
High resolution limit [Å]	1.939	1.940
Rmerge	0.078	0.939
Rpim	0.050	0.587
Number of reflections	271117	8246
<I/σ(I)>	8.67	1.59
Completeness [%]	97.0	88.79
Redundancy	3.5	3.5
CC(1/2)	0.997	0.425

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.1 M Tris Bicine pH 8.5, 20% Ethylen glycol, 10% PEG 8000, 0.12 M 1,6-Hexanediol, 0.12 M 1-Butanol, 0.12 M 1,2-Propanediol, 0.12 M 2-Propanol, 0.12 M 1,4-Butanediol, 0.12 M 1,3- Propanediol and VPCPVPSTPP peptide 5 mM. Protein:precipitant ratio 1:1. Protein concentration: 10 mg/ml. Protein buffer: 20mM Tris pH 7.5.