9P47

Treponema denticola OppA complexed with SSGTQSI and SASSSS

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-03
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	107.510, 50.010, 110.740
Unit cell angles	90.00, 108.78, 90.00

Refinement procedure

Resolution	45.140 - 1.740
R-factor	0.2011
Rwork	0.199
R-free	0.23550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.960
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.140	1.800
High resolution limit [Å]	1.740	1.740
Rmerge	0.030	1.352
Rmeas	0.042
Rpim	0.030
Number of reflections	104773	6139
<I/σ(I)>	8.57	0.48
Completeness [%]	90.6	49.71
Redundancy	2	2
CC(1/2)	0.999	0.131

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.3	291.15	0.2 M Ammonium chloride, pH 6.3, 20% (w/v) PEG3350, 20 mg/mL TdOppA supplemented with 20 mg/mL DKEVMGILSTALRSMLLTGRDEHGDE (SAR) peptide