BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	91.9 % (680 of 740)	92.3 % (361 of 391)	91.5 % (259 of 283)	90.9 % (60 of 66)
Backbone	91.9 % (340 of 370)	92.1 % (116 of 126)	91.9 % (170 of 185)	91.5 % (54 of 59)
Sidechain	92.3 % (396 of 429)	92.5 % (245 of 265)	92.4 % (145 of 157)	85.7 % (6 of 7)
Aromatic	37.5 % (6 of 16)	50.0 % (4 of 8)	25.0 % (2 of 8)
Methyl	100.0 % (76 of 76)	100.0 % (38 of 38)	100.0 % (38 of 38)

1. tstm1273

MSRMDNTELP HPKEIDNETL LPAAERRVNS QALLGPDGKV IIDHNGQEYL LRKTQAGKLL LTK

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	tstm1273	[U-100% 13C; U-100% 15N]	0.3 mM
2	TRIS	[U-100% 2H]	10 mM
3	sodium chloride	natural abundance	300 mM
4	DTT	[U-100% 2H]	10 mM
5	NaN3	natural abundance	0.01 %
6	benzamidine	natural abundance	10 mM
7	inhibitor cocktail	natural abundance	1 na

Sample #2

Solvent system 99% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
8	tstm1273	[U-100% 13C; U-100% 15N]	0.3 mM
9	TRIS	[U-100% 2H]	10 mM
10	sodium chloride	natural abundance	300 mM
11	DTT	[U-100% 2H]	10 mM
12	NaN3	natural abundance	0.01 %
13	benzamidine	natural abundance	10 mM
14	inhibitor cocktail	natural abundance	1 na

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
15	tstm1273	[U-7% 13C; U-100% 15N]	0.2 mM
16	TRIS	[U-100% 2H]	10 mM
17	sodium chloride	natural abundance	300 mM
18	DTT	[U-100% 2H]	10 mM
19	NaN3	natural abundance	0.01 %
20	benzamidine	natural abundance	10 mM
21	inhibitor cocktail	natural abundance	1 na

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.06 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.06 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.07 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.44 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2LOJ, Strand ID: A Detail

Release date

2012-03-18

Citation

Solution NMR structure of TSTM1273 from Salmonella typhimurium LT2, NESG target STT322, CSGID target IDP01027 and OCSP target TSTM1273
Wu, B., Yee, A., Houliston, S., Garcia, M., Savchenko, A., Arrowsmith, C.H.
Not known

Related entities 1. tstm1273, : 1 : 9 entities Detail

Experiments performed 11 experiments Detail

1 3D HNCO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	tstm1273	[U-100% 13C; U-100% 15N]	0.3 mM
2	TRIS	[U-100% 2H]	10 mM
3	sodium chloride	natural abundance	300 mM
4	DTT	[U-100% 2H]	10 mM
5	NaN3	natural abundance	0.01 %
6	benzamidine	natural abundance	10 mM
7	inhibitor cocktail	natural abundance	1 na

2 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	tstm1273	[U-100% 13C; U-100% 15N]	0.3 mM
2	TRIS	[U-100% 2H]	10 mM
3	sodium chloride	natural abundance	300 mM
4	DTT	[U-100% 2H]	10 mM
5	NaN3	natural abundance	0.01 %
6	benzamidine	natural abundance	10 mM
7	inhibitor cocktail	natural abundance	1 na

3 3D HBHA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	tstm1273	[U-100% 13C; U-100% 15N]	0.3 mM
2	TRIS	[U-100% 2H]	10 mM
3	sodium chloride	natural abundance	300 mM
4	DTT	[U-100% 2H]	10 mM
5	NaN3	natural abundance	0.01 %
6	benzamidine	natural abundance	10 mM
7	inhibitor cocktail	natural abundance	1 na

4 3D HNCA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	tstm1273	[U-100% 13C; U-100% 15N]	0.3 mM
2	TRIS	[U-100% 2H]	10 mM
3	sodium chloride	natural abundance	300 mM
4	DTT	[U-100% 2H]	10 mM
5	NaN3	natural abundance	0.01 %
6	benzamidine	natural abundance	10 mM
7	inhibitor cocktail	natural abundance	1 na

5 3D HCCH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	tstm1273	[U-100% 13C; U-100% 15N]	0.3 mM
2	TRIS	[U-100% 2H]	10 mM
3	sodium chloride	natural abundance	300 mM
4	DTT	[U-100% 2H]	10 mM
5	NaN3	natural abundance	0.01 %
6	benzamidine	natural abundance	10 mM
7	inhibitor cocktail	natural abundance	1 na

6 3D CCH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	tstm1273	[U-100% 13C; U-100% 15N]	0.3 mM
2	TRIS	[U-100% 2H]	10 mM
3	sodium chloride	natural abundance	300 mM
4	DTT	[U-100% 2H]	10 mM
5	NaN3	natural abundance	0.01 %
6	benzamidine	natural abundance	10 mM
7	inhibitor cocktail	natural abundance	1 na

7 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	tstm1273	[U-100% 13C; U-100% 15N]	0.3 mM
2	TRIS	[U-100% 2H]	10 mM
3	sodium chloride	natural abundance	300 mM
4	DTT	[U-100% 2H]	10 mM
5	NaN3	natural abundance	0.01 %
6	benzamidine	natural abundance	10 mM
7	inhibitor cocktail	natural abundance	1 na

8 3D 1H-13C NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	tstm1273	[U-100% 13C; U-100% 15N]	0.3 mM
2	TRIS	[U-100% 2H]	10 mM
3	sodium chloride	natural abundance	300 mM
4	DTT	[U-100% 2H]	10 mM
5	NaN3	natural abundance	0.01 %
6	benzamidine	natural abundance	10 mM
7	inhibitor cocktail	natural abundance	1 na

9 3D 1H-13C NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 99% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
8	tstm1273	[U-100% 13C; U-100% 15N]	0.3 mM
9	TRIS	[U-100% 2H]	10 mM
10	sodium chloride	natural abundance	300 mM
11	DTT	[U-100% 2H]	10 mM
12	NaN3	natural abundance	0.01 %
13	benzamidine	natural abundance	10 mM
14	inhibitor cocktail	natural abundance	1 na

10 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	tstm1273	[U-100% 13C; U-100% 15N]	0.3 mM
2	TRIS	[U-100% 2H]	10 mM
3	sodium chloride	natural abundance	300 mM
4	DTT	[U-100% 2H]	10 mM
5	NaN3	natural abundance	0.01 %
6	benzamidine	natural abundance	10 mM
7	inhibitor cocktail	natural abundance	1 na

11 2D 1H-13C HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
15	tstm1273	[U-7% 13C; U-100% 15N]	0.2 mM
16	TRIS	[U-100% 2H]	10 mM
17	sodium chloride	natural abundance	300 mM
18	DTT	[U-100% 2H]	10 mM
19	NaN3	natural abundance	0.01 %
20	benzamidine	natural abundance	10 mM
21	inhibitor cocktail	natural abundance	1 na

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_18214_2loj.nef
Input source #2: Coordindates	2loj.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40--------50--------60---
MSRMDNTELPHPKEIDNETLLPAAERRVNSQALLGPDGKVIIDHNGQEYLLRKTQAGKLLLTK
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MSRMDNTELPHPKEIDNETLLPAAERRVNSQALLGPDGKVIIDHNGQEYLLRKTQAGKLLLTK

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	63	0	0	100.0

Content subtype: combined_18214_2loj.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	683		95.2 (chain: A, length: 63)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1360 (1)	noe	95.2 (chain: A, length: 63)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	36 (1)	hbond	31.7 (chain: A, length: 63)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	70 (70)	.	63.5 (chain: A, length: 63)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 63, Sequence coverage: 95.2%
- Total number of assignments
  - ¹H chemical shifts: 363
  - ¹³C chemical shifts: 259
  - ¹⁵N chemical shifts: 61
- Completeness of assignments
  - Entity_assemble_ID: A
- Peptide bond of PRO
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	391	363	92.8
¹³C chemical shifts	283	259	91.5
¹⁵N chemical shifts	70	61	87.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	126	118	93.7
¹³C chemical shifts	126	114	90.5
¹⁵N chemical shifts	59	54	91.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	265	245	92.5
¹³C chemical shifts	157	145	92.4
¹⁵N chemical shifts	11	7	63.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	40	39	97.5
¹³C chemical shifts	40	39	97.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	8	4	50.0
¹³C chemical shifts	8	2	25.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 63, Sequence coverage: 95.2%
- Total number of restraints: 1360
- Weight of restraints: 1.0 (1360)
- Potential type of restraints: square-well-parabolic (1360)
- Range of distance target values: 2.25, 3.9 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_4
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 63, Sequence coverage: 31.7%
  - Total number of restraints: 36
  - Weight of restraints: 1.0 (36)
  - Potential type of restraints: square-well-parabolic (36)
  - Range of distance target values: 1.95, 2.9 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 63, Sequence coverage: 63.5%
- Total number of restraints: 70
- Total number of restraints per polymer type: 70
- Weight of restraints: 1.0 (70)
- Potential type of restraints: square-well-parabolic (70)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords pathogenic bacterial protein

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BMRB: 18214

Sample #1

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Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. tstm1273, : 1 : 9 entities Detail

Experiments performed 11 experiments Detail

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NMR combined restraints 5 contents Detail