9P49

Treponema denticola OppA complexed with TSGDAA and ATSAAA

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 21 21 21
Unit cell lengths	50.320, 108.300, 213.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.330 - 2.000
R-factor	0.23959
Rwork	0.238
R-free	0.26756
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	autoPROC
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.330	2.072
High resolution limit [Å]	2.000	2.000
Rmerge	0.053	0.783
Rmeas	0.075
Rpim	0.053	0.783
Number of reflections	159387	7838
<I/σ(I)>	6.78
Completeness [%]	99.9	99.97
Redundancy	2	2
CC(1/2)	0.996	0.133

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	291.15	0.1 M Na2HPO4:citirc acid, pH 4.2, 0.2 M NaCl, 22% (w/v) PEG3350, 15% (w/v) GOL, 0.05 M L-Lys, 20 mg/mL TdOppA