2N01 | pdb_00002n01

NMR structure of VirB9 C-terminal domain in complex with VirB7 N-terminal domain from Xanthomonas citri's T4SS

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.500 mM [U-99% 13C; U-99% 15N] Xac_VirB9CT, 1 mM Xac_VirB7NT, 20 mM [U-100% 2H] sodium acetate, 50 mM sodium chloride, 1 % sodium azide	90% H2O/10% D2O	0.07	5.0	ambient	310
2	2D 1H-13C HSQC	0.500 mM [U-99% 13C; U-99% 15N] Xac_VirB9CT, 1 mM Xac_VirB7NT, 20 mM [U-100% 2H] sodium acetate, 50 mM sodium chloride, 1 % sodium azide	90% H2O/10% D2O	0.07	5.0	ambient	310
3	2D 1H-13C HSQC aliphatic	0.500 mM [U-99% 13C; U-99% 15N] Xac_VirB9CT, 1 mM Xac_VirB7NT, 20 mM [U-100% 2H] sodium acetate, 50 mM sodium chloride, 1 % sodium azide	90% H2O/10% D2O	0.07	5.0	ambient	310
4	2D 1H-13C HSQC aromatic	0.500 mM [U-99% 13C; U-99% 15N] Xac_VirB9CT, 1 mM Xac_VirB7NT, 20 mM [U-100% 2H] sodium acetate, 50 mM sodium chloride, 1 % sodium azide	90% H2O/10% D2O	0.07	5.0	ambient	310
5	2D 1H-1H NOESY	0.500 mM [U-99% 13C; U-99% 15N] Xac_VirB9CT, 1 mM Xac_VirB7NT, 20 mM [U-100% 2H] sodium acetate, 50 mM sodium chloride, 1 % sodium azide	90% H2O/10% D2O	0.07	5.0	ambient	310
6	3D CBCA(CO)NH	0.500 mM [U-99% 13C; U-99% 15N] Xac_VirB9CT, 1 mM Xac_VirB7NT, 20 mM [U-100% 2H] sodium acetate, 50 mM sodium chloride, 1 % sodium azide	90% H2O/10% D2O	0.07	5.0	ambient	310
7	3D C(CO)NH	0.500 mM [U-99% 13C; U-99% 15N] Xac_VirB9CT, 1 mM Xac_VirB7NT, 20 mM [U-100% 2H] sodium acetate, 50 mM sodium chloride, 1 % sodium azide	90% H2O/10% D2O	0.07	5.0	ambient	310
8	3D HNCO	0.500 mM [U-99% 13C; U-99% 15N] Xac_VirB9CT, 1 mM Xac_VirB7NT, 20 mM [U-100% 2H] sodium acetate, 50 mM sodium chloride, 1 % sodium azide	90% H2O/10% D2O	0.07	5.0	ambient	310
9	3D HNCA	0.500 mM [U-99% 13C; U-99% 15N] Xac_VirB9CT, 1 mM Xac_VirB7NT, 20 mM [U-100% 2H] sodium acetate, 50 mM sodium chloride, 1 % sodium azide	90% H2O/10% D2O	0.07	5.0	ambient	310
10	3D H(CCO)NH	0.500 mM [U-99% 13C; U-99% 15N] Xac_VirB9CT, 1 mM Xac_VirB7NT, 20 mM [U-100% 2H] sodium acetate, 50 mM sodium chloride, 1 % sodium azide	90% H2O/10% D2O	0.07	5.0	ambient	310
11	3D HCCH-TOCSY	0.500 mM [U-99% 13C; U-99% 15N] Xac_VirB9CT, 1 mM Xac_VirB7NT, 20 mM [U-100% 2H] sodium acetate, 50 mM sodium chloride, 1 % sodium azide	90% H2O/10% D2O	0.07	5.0	ambient	310
12	3D 1H-13C NOESY aliphatic	0.500 mM [U-99% 13C; U-99% 15N] Xac_VirB9CT, 1 mM Xac_VirB7NT, 20 mM [U-100% 2H] sodium acetate, 50 mM sodium chloride, 1 % sodium azide	90% H2O/10% D2O	0.07	5.0	ambient	310
13	3D 1H-13C NOESY aromatic	0.500 mM [U-99% 13C; U-99% 15N] Xac_VirB9CT, 1 mM Xac_VirB7NT, 20 mM [U-100% 2H] sodium acetate, 50 mM sodium chloride, 1 % sodium azide	90% H2O/10% D2O	0.07	5.0	ambient	310
14	3D CCH TOCSY	0.500 mM [U-99% 13C; U-99% 15N] Xac_VirB9CT, 1 mM Xac_VirB7NT, 20 mM [U-100% 2H] sodium acetate, 50 mM sodium chloride, 1 % sodium azide	90% H2O/10% D2O	0.07	5.0	ambient	310
15	3D HNCACB	0.500 mM [U-99% 13C; U-99% 15N] Xac_VirB9CT, 1 mM Xac_VirB7NT, 20 mM [U-100% 2H] sodium acetate, 50 mM sodium chloride, 1 % sodium azide	90% H2O/10% D2O	0.07	5.0	ambient	310
16	3D 15N, 13C CNH-NOESY	0.500 mM [U-99% 13C; U-99% 15N] Xac_VirB9CT, 1 mM Xac_VirB7NT, 20 mM [U-100% 2H] sodium acetate, 50 mM sodium chloride, 1 % sodium azide	90% H2O/10% D2O	0.07	5.0	ambient	310
17	2D 13C15N filtered NOE	0.500 mM [U-99% 13C; U-99% 15N] Xac_VirB9CT, 1 mM Xac_VirB7NT, 20 mM [U-100% 2H] sodium acetate, 50 mM sodium chloride, 1 % sodium azide	90% H2O/10% D2O	0.07	5.0	ambient	310
18	2D 13C,15N filtered TOCSY	0.500 mM [U-99% 13C; U-99% 15N] Xac_VirB9CT, 1 mM Xac_VirB7NT, 20 mM [U-100% 2H] sodium acetate, 50 mM sodium chloride, 1 % sodium azide	90% H2O/10% D2O	0.07	5.0	ambient	310
19	3D HBCBCGCDHD	0.500 mM [U-99% 13C; U-99% 15N] Xac_VirB9CT, 1 mM Xac_VirB7NT, 20 mM [U-100% 2H] sodium acetate, 50 mM sodium chloride, 1 % sodium azide	90% H2O/10% D2O	0.07	5.0	ambient	310
20	3D 15N-edited NOESY	0.500 mM [U-99% 13C; U-99% 15N] Xac_VirB9CT, 1 mM Xac_VirB7NT, 20 mM [U-100% 2H] sodium acetate, 50 mM sodium chloride, 1 % sodium azide	90% H2O/10% D2O	0.07	5.0	ambient	310
21	3D 13C-edited NOESY	0.500 mM [U-99% 13C; U-99% 15N] Xac_VirB9CT, 1 mM Xac_VirB7NT, 20 mM [U-100% 2H] sodium acetate, 50 mM sodium chloride, 1 % sodium azide	90% H2O/10% D2O	0.07	5.0	ambient	310
22	3D HN(CO)CA	0.500 mM [U-99% 13C; U-99% 15N] Xac_VirB9CT, 1 mM Xac_VirB7NT, 20 mM [U-100% 2H] sodium acetate, 50 mM sodium chloride, 1 % sodium azide	90% H2O/10% D2O	0.07	5.0	ambient	310
23	3D HN(CA)CO	0.500 mM [U-99% 13C; U-99% 15N] Xac_VirB9CT, 1 mM Xac_VirB7NT, 20 mM [U-100% 2H] sodium acetate, 50 mM sodium chloride, 1 % sodium azide	90% H2O/10% D2O	0.07	5.0	ambient	310
24	3D HBCBCGCDCEHE	0.500 mM [U-99% 13C; U-99% 15N] Xac_VirB9CT, 1 mM Xac_VirB7NT, 20 mM [U-100% 2H] sodium acetate, 50 mM sodium chloride, 1 % sodium azide	90% H2O/10% D2O	0.07	5.0	ambient	310

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	800
2	Bruker	AVANCE III	900

NMR Refinement
Method	Details	Software
simulated annealing, water refinement in cartesian space	RECALCULATION USING RECOORD SCRIPTS, WATER REFINEMENT USING RECOORD SCRIPTS	CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
2	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
3	data analysis	TALOS		Cornilescu, Delaglio and Bax
4	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	data analysis	CcpNmr Analysis	2.4.1	CCPN

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.

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.id_divider{ color: #ccc; padding: 0 10px 0 10px; } .extended_id_info{ color: #ccc; font-size: 18px; position: relative; top: -10px; left: 4px; } 2N01 | pdb_00002n01

NMR structure of VirB9 C-terminal domain in complex with VirB7 N-terminal domain from Xanthomonas citri's T4SS

2N01 | pdb_00002n01