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Found 1 Document (0.598 seconds)

BMRB: 15281

2JQN

Solution NMR structure of CC0527 from Caulobacter crescentus. Northeast Structural Genomics target CcR55.

Authors

Aramini, J.M., Rossi, P., Moseley, H.N.B., Wang, D., Nwosu, C., Cunningham, K., Ma, L., Xiao, R., Liu, J., Baran, M.C., Swapna, G.V.T., Acton, T.B., Rost, B., Montelione, G.T.

Assembly

CcR55

Entity

1. CcR55 (polymer, Thiol state: all free), 122 monomers, 13508.92 Da Detail

MTLIYKILSR AEWDAAKAQG RFEGSAVDLA DGFIHLSAGE QAQETAAKWF RGQANLVLLA VEAEPLGEDL KWEASRGGAR FPHLYRPLLV SEVTREADLD LDADGVPQLG DHLALEHHHH HH

Formula weight

13508.92 Da

Source organism

Caulobacter vibrioides

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.7 %, Completeness: 93.5 %, Completeness (bb): 93.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	93.5 % (1289 of 1379)	93.6 % (663 of 708)	93.4 % (508 of 544)	92.9 % (118 of 127)
Backbone	93.5 % (677 of 724)	92.4 % (231 of 250)	94.7 % (337 of 356)	92.4 % (109 of 118)
Sidechain	93.7 % (719 of 767)	94.3 % (432 of 458)	92.7 % (278 of 300)	100.0 % (9 of 9)
Aromatic	75.0 % (96 of 128)	76.6 % (49 of 64)	72.1 % (44 of 61)	100.0 % (3 of 3)
Methyl	100.0 % (146 of 146)	100.0 % (73 of 73)	100.0 % (73 of 73)

1. CcR55

MTLIYKILSR AEWDAAKAQG RFEGSAVDLA DGFIHLSAGE QAQETAAKWF RGQANLVLLA VEAEPLGEDL KWEASRGGAR FPHLYRPLLV SEVTREADLD LDADGVPQLG DHLALEHHHH HH

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CcR55	[U-100% 13C; U-100% 15N]	0.98 mM
2	MES	natural abundance	20 mM
3	NaCl	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	NaN3	natural abundance	0.02 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
7	CcR55	[U-100% 13C; U-100% 15N]	0.98 mM
8	MES	natural abundance	20 mM
9	NaCl	natural abundance	100 mM
10	CaCl2	natural abundance	5 mM
11	DTT	natural abundance	10 mM
12	NaN3	natural abundance	0.02 %

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
13	CcR55	[U-5% 13C; U-100% 15N]	0.58 mM
14	MES	natural abundance	20 mM
15	NaCl	natural abundance	100 mM
16	CaCl2	natural abundance	5 mM
17	DTT	natural abundance	10 mM
18	NaN3	natural abundance	0.02 %

LACS Plot; CA

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

Referencing offset: -0.15 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: -0.15 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: -0.05 ppm, Outliers: 2 Detail

LACS Plot; CO

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

Referencing offset: -0.09 ppm, Outliers: 4 Detail

Protein Blocks Logo

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

Release date

2007-08-15

Citation

Solution NMR structure of CC0527 from Caulobacter crescentus. Northeast Structural Genomics target CcR55
Aramini, J.M., Rossi, P., Moseley, H.N.B., Wang, D., Nwosu, C., Cunningham, K., Ma, L., Xiao, R., Liu, J., Baran, M.C., Swapna, G.V.T., Acton, T.B., Rost, B., Montelione, G.T.
Not known

Related entities 1. CcR55, : 1 : 2 entities Detail

Experiments performed 19 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CcR55	[U-100% 13C; U-100% 15N]	0.98 mM
2	MES	natural abundance	20 mM
3	NaCl	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	NaN3	natural abundance	0.02 %

2 2D 1H-13C HSQC (aliph)

Instrument

Bruker Avance - 800 MHz cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CcR55	[U-100% 13C; U-100% 15N]	0.98 mM
2	MES	natural abundance	20 mM
3	NaCl	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	NaN3	natural abundance	0.02 %

3 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CcR55	[U-100% 13C; U-100% 15N]	0.98 mM
2	MES	natural abundance	20 mM
3	NaCl	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	NaN3	natural abundance	0.02 %

4 3D 1H-13C NOESY (aliph)

Instrument

Bruker Avance - 800 MHz cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CcR55	[U-100% 13C; U-100% 15N]	0.98 mM
2	MES	natural abundance	20 mM
3	NaCl	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	NaN3	natural abundance	0.02 %

5 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 800 MHz cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CcR55	[U-100% 13C; U-100% 15N]	0.98 mM
2	MES	natural abundance	20 mM
3	NaCl	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	NaN3	natural abundance	0.02 %

6 3D 1H-13C NOESY

Instrument

Bruker Avance - 800 MHz cryoprobe

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
7	CcR55	[U-100% 13C; U-100% 15N]	0.98 mM
8	MES	natural abundance	20 mM
9	NaCl	natural abundance	100 mM
10	CaCl2	natural abundance	5 mM
11	DTT	natural abundance	10 mM
12	NaN3	natural abundance	0.02 %

7 3D HNCO

Instrument

Bruker Avance - 800 MHz cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CcR55	[U-100% 13C; U-100% 15N]	0.98 mM
2	MES	natural abundance	20 mM
3	NaCl	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	NaN3	natural abundance	0.02 %

8 3D HN(CA)CO

Instrument

Bruker Avance - 800 MHz cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CcR55	[U-100% 13C; U-100% 15N]	0.98 mM
2	MES	natural abundance	20 mM
3	NaCl	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	NaN3	natural abundance	0.02 %

9 3D HN(CO)CA

Instrument

Bruker Avance - 800 MHz cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CcR55	[U-100% 13C; U-100% 15N]	0.98 mM
2	MES	natural abundance	20 mM
3	NaCl	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	NaN3	natural abundance	0.02 %

10 3D HNCA

Instrument

Bruker Avance - 800 MHz cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CcR55	[U-100% 13C; U-100% 15N]	0.98 mM
2	MES	natural abundance	20 mM
3	NaCl	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	NaN3	natural abundance	0.02 %

11 3D GFT HNNCACBCA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CcR55	[U-100% 13C; U-100% 15N]	0.98 mM
2	MES	natural abundance	20 mM
3	NaCl	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	NaN3	natural abundance	0.02 %

12 3D GFT CACB(CO)NHN

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CcR55	[U-100% 13C; U-100% 15N]	0.98 mM
2	MES	natural abundance	20 mM
3	NaCl	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	NaN3	natural abundance	0.02 %

13 3D GFT HAHBCACB(CO)NHN

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CcR55	[U-100% 13C; U-100% 15N]	0.98 mM
2	MES	natural abundance	20 mM
3	NaCl	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	NaN3	natural abundance	0.02 %

14 3D HCCH-TOCSY

Instrument

Bruker Avance - 600 MHz TXI

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CcR55	[U-100% 13C; U-100% 15N]	0.98 mM
2	MES	natural abundance	20 mM
3	NaCl	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	NaN3	natural abundance	0.02 %

15 3D HCCH-COSY

Instrument

Bruker Avance - 600 MHz TXI

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CcR55	[U-100% 13C; U-100% 15N]	0.98 mM
2	MES	natural abundance	20 mM
3	NaCl	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	NaN3	natural abundance	0.02 %

16 3D CCH-TOCSY

Instrument

Bruker Avance - 600 MHz TXI

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CcR55	[U-100% 13C; U-100% 15N]	0.98 mM
2	MES	natural abundance	20 mM
3	NaCl	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	NaN3	natural abundance	0.02 %

17 3D HNHA

Instrument

Bruker Avance - 600 MHz TXI

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CcR55	[U-100% 13C; U-100% 15N]	0.98 mM
2	MES	natural abundance	20 mM
3	NaCl	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	NaN3	natural abundance	0.02 %

18 2D 1H-13C HSQC high res.

Instrument

Bruker Avance - 600 MHz TXI

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
13	CcR55	[U-5% 13C; U-100% 15N]	0.58 mM
14	MES	natural abundance	20 mM
15	NaCl	natural abundance	100 mM
16	CaCl2	natural abundance	5 mM
17	DTT	natural abundance	10 mM
18	NaN3	natural abundance	0.02 %

19 2D 1H-13C HSQC (arom)

Instrument

Bruker Avance - 800 MHz cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CcR55	[U-100% 13C; U-100% 15N]	0.98 mM
2	MES	natural abundance	20 mM
3	NaCl	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	NaN3	natural abundance	0.02 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_15281_2jqn.nef
Input source #2: Coordindates	2jqn.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--------70--------80--------90-------100
MTLIYKILSRAEWDAAKAQGRFEGSAVDLADGFIHLSAGEQAQETAAKWFRGQANLVLLAVEAEPLGEDLKWEASRGGARFPHLYRPLLVSEVTREADLD
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MTLIYKILSRAEWDAAKAQGRFEGSAVDLADGFIHLSAGEQAQETAAKWFRGQANLVLLAVEAEPLGEDLKWEASRGGARFPHLYRPLLVSEVTREADLD

-------110-------120--
LDADGVPQLGDHLALEHHHHHH
||||||||||||||||||||||
LDADGVPQLGDHLALEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	122	0	0	100.0

Content subtype: combined_15281_2jqn.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1289		95.1 (chain: A, length: 122)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1971 (1)	noe	93.4 (chain: A, length: 122)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	66 (1)	hbond	37.7 (chain: A, length: 122)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	108 (108)	.	58.2 (chain: A, length: 122)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 122, Sequence coverage: 95.1%
- Total number of assignments
  - ¹H chemical shifts: 657
  - ¹³C chemical shifts: 510
  - ¹⁵N chemical shifts: 122
- Completeness of assignments
  - Entity_assemble_ID: A
- Peptide bond of PRO
- Tautomeric state of HIS
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
19	GLN	CD	179.803
41	GLN	CD	178.406
43	GLN	CD	179.894
53	GLN	CD	179.642
55	ASN	CG	178.754
108	GLN	CD	180.223

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	708	657	92.8
¹³C chemical shifts	544	504	92.6
¹⁵N chemical shifts	134	122	91.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	250	230	92.0
¹³C chemical shifts	244	229	93.9
¹⁵N chemical shifts	118	107	90.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	458	427	93.2
¹³C chemical shifts	300	275	91.7
¹⁵N chemical shifts	16	15	93.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	74	74	100.0
¹³C chemical shifts	74	74	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	64	45	70.3
¹³C chemical shifts	61	42	68.9
¹⁵N chemical shifts	3	3	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 122, Sequence coverage: 93.4%
- Total number of restraints: 1966
- Weight of restraints: 1.0 (1966)
- Potential type of restraints: square-well-parabolic (1966)
- Range of distance target values: 2.35, 3.9 (Å)
- Histogram of 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: 122, Sequence coverage: 37.7%
  - Total number of restraints: 66
  - Weight of restraints: 1.0 (66)
  - Potential type of restraints: square-well-parabolic (66)
  - Range of distance target values: 1.9, 2.85 (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: 122, Sequence coverage: 58.2%
- Total number of restraints: 108
- Total number of restraints per polymer type: 108
- Weight of restraints: 1.0 (108)
- Potential type of restraints: square-well-parabolic (108)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords solution NMR structure

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Found 1 Document (0.598 seconds)

BMRB: 15281

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Chemical shift reference

Related entities 1. CcR55, : 1 : 2 entities Detail

Experiments performed 19 experiments Detail

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NMR combined restraints 5 contents Detail