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Found 1 Document (6.048 seconds)

BMRB: 25645

2N3J

Chemical Shift Assignments and Structure of HSPB1_ACD

Authors

Rajagopal, P., Shi, L., Klevit, R.E.

Assembly

HSPB1 ACD

Entity

1. HSPB1 ACD (polymer, Thiol state: all disulfide bound), 98 monomers, 10879.03 × 2 Da Detail

MQLSSGVSEI RHTADRWRVS LDVNHFAPDE LTVKTKDGVV EITGKHEERQ DEHGYISRCF TRKYTLPPGV DPTQVSSSLS PEGTLTVEAP MPKLATQS

Total weight

21758.06 Da

Max. entity weight

10879.03 Da

Entity Connection

disulfide 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS59:SG	1:CYS59:SG

Source organism

Escherichia coli

Exptl. method

solution NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 92.9 %, Completeness: 44.5 %, Completeness (bb): 64.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	44.5 % (492 of 1105)	38.5 % (221 of 574)	43.5 % (189 of 434)	84.5 % (82 of 97)
Backbone	64.1 % (368 of 574)	55.9 % (109 of 195)	62.8 % (181 of 288)	85.7 % (78 of 91)
Sidechain	33.4 % (208 of 623)	29.6 % (112 of 379)	38.7 % (92 of 238)	66.7 % (4 of 6)
Aromatic	3.1 % (2 of 64)	3.1 % (1 of 32)	0.0 % (0 of 31)	100.0 % (1 of 1)
Methyl	32.7 % (34 of 104)	48.1 % (25 of 52)	17.3 % (9 of 52)

1. entity

MQLSSGVSEI RHTADRWRVS LDVNHFAPDE LTVKTKDGVV EITGKHEERQ DEHGYISRCF TRKYTLPPGV DPTQVSSSLS PEGTLTVEAP MPKLATQS

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 7.5

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.0 mM
2	sodium phosphate	natural abundance	50 mM
3	sodium chloride	natural abundance	100 mM
4	PMSF	natural abundance	1 mM
5	EDTA	natural abundance	0.1 mM
6	D2O	natural abundance	10 %
7	H2O	natural abundance	90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 7.5

#	Name	Isotope labeling	Concentration
8	entity	[U-100% 13C; U-100% 15N; U-80% 2H]	1.0 mM
9	sodium phosphate	natural abundance	50 mM
10	sodium chloride	natural abundance	100 mM
11	PMSF	natural abundance	1 mM
12	EDTA	natural abundance	0.1 mM
13	D2O	natural abundance	10 %
14	H2O	natural abundance	90 %

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 7.5

#	Name	Isotope labeling	Concentration
15	entity	[U-100% 13C; U-100% 15N; U-50% 2H]	1.0 mM
16	sodium phosphate	natural abundance	50 mM
17	sodium chloride	natural abundance	100 mM
18	PMSF	natural abundance	1 mM
19	EDTA	natural abundance	0.1 mM
20	D2O	natural abundance	10 %
21	H2O	natural abundance	90 %

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: 0.7 ppm, Outliers: 3 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: 0.7 ppm, Outliers: 3 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: -0.15 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 10 models in PDB: 2N3J, Strand ID: A, B Detail

Release date

2015-08-16

Citation

Structure of the α-crystallin domain from the redox-sensitive chaperone, HSPB1
Rajagopal, P., Liu, Y., Shi, L., Clouser, A., Klevit, R.E.
J. Biomol. NMR (2015), 63, 223-228, PubMed 26243512 , DOI 10.1007/s10858-015-9973-0 , Abstract

Related entities 1. HSPB1 ACD, : 1 : 7 : 170 entities Detail

Interaction partners 1. HSPB1 ACD, : 348 interactors Detail

More details for 348 interactors identified by 50 citations

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 7.5

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.0 mM
2	sodium phosphate	natural abundance	50 mM
3	sodium chloride	natural abundance	100 mM
4	PMSF	natural abundance	1 mM
5	EDTA	natural abundance	0.1 mM
6	D2O	natural abundance	10 %
7	H2O	natural abundance	90 %

2 3D 1H-15N NOESY

Instrument

Varian INOVA - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 7.5

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.0 mM
2	sodium phosphate	natural abundance	50 mM
3	sodium chloride	natural abundance	100 mM
4	PMSF	natural abundance	1 mM
5	EDTA	natural abundance	0.1 mM
6	D2O	natural abundance	10 %
7	H2O	natural abundance	90 %

3 3D 1H-13C NOESY

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.5

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.0 mM
2	sodium phosphate	natural abundance	50 mM
3	sodium chloride	natural abundance	100 mM
4	PMSF	natural abundance	1 mM
5	EDTA	natural abundance	0.1 mM
6	D2O	natural abundance	10 %
7	H2O	natural abundance	90 %

4 3D HNCACB

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 7.5

#	Name	Isotope labeling	Concentration
8	entity	[U-100% 13C; U-100% 15N; U-80% 2H]	1.0 mM
9	sodium phosphate	natural abundance	50 mM
10	sodium chloride	natural abundance	100 mM
11	PMSF	natural abundance	1 mM
12	EDTA	natural abundance	0.1 mM
13	D2O	natural abundance	10 %
14	H2O	natural abundance	90 %

5 3D HBHA(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 7.5

#	Name	Isotope labeling	Concentration
8	entity	[U-100% 13C; U-100% 15N; U-80% 2H]	1.0 mM
9	sodium phosphate	natural abundance	50 mM
10	sodium chloride	natural abundance	100 mM
11	PMSF	natural abundance	1 mM
12	EDTA	natural abundance	0.1 mM
13	D2O	natural abundance	10 %
14	H2O	natural abundance	90 %

6 3D HN(CO)CA

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 7.5

#	Name	Isotope labeling	Concentration
8	entity	[U-100% 13C; U-100% 15N; U-80% 2H]	1.0 mM
9	sodium phosphate	natural abundance	50 mM
10	sodium chloride	natural abundance	100 mM
11	PMSF	natural abundance	1 mM
12	EDTA	natural abundance	0.1 mM
13	D2O	natural abundance	10 %
14	H2O	natural abundance	90 %

7 3D HN(COCA)CB

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 7.5

#	Name	Isotope labeling	Concentration
8	entity	[U-100% 13C; U-100% 15N; U-80% 2H]	1.0 mM
9	sodium phosphate	natural abundance	50 mM
10	sodium chloride	natural abundance	100 mM
11	PMSF	natural abundance	1 mM
12	EDTA	natural abundance	0.1 mM
13	D2O	natural abundance	10 %
14	H2O	natural abundance	90 %

8 3D HNCA

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 7.5

#	Name	Isotope labeling	Concentration
8	entity	[U-100% 13C; U-100% 15N; U-80% 2H]	1.0 mM
9	sodium phosphate	natural abundance	50 mM
10	sodium chloride	natural abundance	100 mM
11	PMSF	natural abundance	1 mM
12	EDTA	natural abundance	0.1 mM
13	D2O	natural abundance	10 %
14	H2O	natural abundance	90 %

9 3D H(CCO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 7.5

#	Name	Isotope labeling	Concentration
15	entity	[U-100% 13C; U-100% 15N; U-50% 2H]	1.0 mM
16	sodium phosphate	natural abundance	50 mM
17	sodium chloride	natural abundance	100 mM
18	PMSF	natural abundance	1 mM
19	EDTA	natural abundance	0.1 mM
20	D2O	natural abundance	10 %
21	H2O	natural abundance	90 %

10 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.5

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.0 mM
2	sodium phosphate	natural abundance	50 mM
3	sodium chloride	natural abundance	100 mM
4	PMSF	natural abundance	1 mM
5	EDTA	natural abundance	0.1 mM
6	D2O	natural abundance	10 %
7	H2O	natural abundance	90 %

11 2D 1H-15N HSQC

Instrument

Varian INOVA - 800 MHz

Sample

State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 7.5

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	1.0 mM
2	sodium phosphate	natural abundance	50 mM
3	sodium chloride	natural abundance	100 mM
4	PMSF	natural abundance	1 mM
5	EDTA	natural abundance	0.1 mM
6	D2O	natural abundance	10 %
7	H2O	natural abundance	90 %

NMR combined restraints 7 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_25645_2n3j.nef
Input source #2: Coordindates	2n3j.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
A:137:CYS:SG	B:137:CYS:SG	oxidized, CA 55.918, CB 41.577 ppm	unknown	2.019

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

-80-------90-------100-------110-------120-------130-------140-------150-------160-------170------
MQLSSGVSEIRHTADRWRVSLDVNHFAPDELTVKTKDGVVEITGKHEERQDEHGYISRCFTRKYTLPPGVDPTQVSSSLSPEGTLTVEAPMPKLATQS
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MQLSSGVSEIRHTADRWRVSLDVNHFAPDELTVKTKDGVVEITGKHEERQDEHGYISRCFTRKYTLPPGVDPTQVSSSLSPEGTLTVEAPMPKLATQS
--------10--------20--------30--------40--------50--------60--------70--------80--------90--------

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

-80-------90-------100-------110-------120-------130-------140-------150-------160-------170------
MQLSSGVSEIRHTADRWRVSLDVNHFAPDELTVKTKDGVVEITGKHEERQDEHGYISRCFTRKYTLPPGVDPTQVSSSLSPEGTLTVEAPMPKLATQS
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MQLSSGVSEIRHTADRWRVSLDVNHFAPDELTVKTKDGVVEITGKHEERQDEHGYISRCFTRKYTLPPGVDPTQVSSSLSPEGTLTVEAPMPKLATQS
--------10--------20--------30--------40--------50--------60--------70--------80--------90--------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	98	0	0	100.0
B	B	98	0	0	100.0

Content subtype: combined_25645_2n3j.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	1		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	446		92.9 (chain: A, length: 98)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	2438 (1)	noe	87.8 (chain: A, length: 98)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	306 (1)	noe	14.3 (chain: A, length: 98), 14.3 (chain: B, length: 98)
3	Distance restraints	CNS/XPLOR_distance_constraints_6	OK	2438 (1)	noe	87.8 (chain: B, length: 98)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_5	OK	382 (382)	.	72.4 (chain: A, length: 98), 71.4 (chain: B, length: 98)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_3	OK	59 (59)	.	60.2 (chain: A, length: 98)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 98, Sequence coverage: 92.9%
- Total number of assignments
  - ¹³C chemical shifts: 176
  - ¹H chemical shifts: 189
  - ¹⁵N chemical shifts: 81
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- 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 (%)
¹³C chemical shifts	434	176	40.6
¹H chemical shifts	574	189	32.9
¹⁵N chemical shifts	103	81	78.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	196	90	45.9
¹H chemical shifts	195	102	52.3
¹⁵N chemical shifts	91	77	84.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	238	86	36.1
¹H chemical shifts	379	87	23.0
¹⁵N chemical shifts	12	4	33.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	54	3	5.6
¹H chemical shifts	54	22	40.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	31	0	0.0
¹H chemical shifts	32	1	3.1
¹⁵N chemical shifts	1	1	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 98, Sequence coverage: 87.8%
- Total number of restraints: 2435
- Weight of restraints: 1.0 (2435)
- Potential type of restraints: square-well-parabolic (2435)
- Range of distance target values: 2.0, 6.6 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
    None
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_4
  - Status: Warning
  - Experiment type: noe
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 98, Sequence coverage: 14.3%
    - Entity_assembly_ID: B, Chain length: 98, Sequence coverage: 14.3%
  - Total number of restraints: 306
  - Weight of restraints: 1.0 (306)
  - Potential type of restraints: square-well-parabolic (306)
  - Range of distance target values: 2.02, 6.0 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
  - Distance restraints on contact map
  - Saveframe: CNS/XPLOR_distance_constraints_6
    - Status: OK
    - Experiment type: noe
    - Sequence coverage of experimental data
      - Entity_assembly_ID: B, Chain length: 98, Sequence coverage: 87.8%
    - Total number of restraints: 2424
    - Weight of restraints: 1.0 (2424)
    - Potential type of restraints: square-well-parabolic (2424)
    - Range of distance target values: 2.0, 6.6 (Å)
    - Histogram of distance target values
    - Histogram of discrepancy in distance target values
    - Distance restraints per residue
      - Chain_ID: A
        None
      - Chain_ID: B
    - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_5
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 98, Sequence coverage: 72.4%
  - Entity_assembly_ID: B, Chain length: 98, Sequence coverage: 71.4%
- Total number of restraints: 382
- Total number of restraints per polymer type: 382
- Weight of restraints: 1.0 (382)
- Potential type of restraints: square-well-parabolic (382)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_3

Status: OK
Experiment type: .

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 98, Sequence coverage: 60.2%

-80-------90-------100-------110-------120-------130-------140-------150-------160-------170------
MQLSSGVSEIRHTADRWRVSLDVNHFAPDELTVKTKDGVVEITGKHEERQDEHGYISRCFTRKYTLPPGVDPTQVSSSLSPEGTLTVEAPMPKLATQS
      |   |    || ||  | ||| |||||||| || |||    | ||||| ||   || |||  ||| | |||||  |||||||| | |||| |
......V...R....RW.VS..V.HFA.DELTVKTK.GV.EIT....E.QDEHG.IS...TR.YTL..GVD.T.VSSSL..EGTLTVEA.M.KLAT.S

Total number of restraints: 59
Potential type of restraints: undefined (59)
Range of observed RDC values: 100.0, -100.0 (Hz)
RDC restraints per residue
- Chain_ID: A
  None

Keywords crystallin, protein, redox-sensitive chaperone, small heat shock protein

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Found 1 Document (6.048 seconds)

BMRB: 25645

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. HSPB1 ACD, : 1 : 7 : 170 entities Detail

Interaction partners 1. HSPB1 ACD, : 348 interactors Detail

Experiments performed 11 experiments Detail

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NMR combined restraints 7 contents Detail