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Found 1 Document (0.551 seconds)

BMRB: 30154

5SYQ

Solution structure of Aquifex aeolicus Aq1974

Authors

Sachleben, J.R., Gawlak, G., Hoey, R.J., Liu, G., Joachimiak, A., Montelione, G.T., Koide, S., Northeast Structural Genomics Consortium (NESG), N., Midwest Center for Structural Genomics (MCSG), M.

Assembly

Uncharacterized protein aq 1974

Entity

1. Uncharacterized protein aq 1974 (polymer, Thiol state: not present), 86 monomers, 10400.62 Da Detail

GSEEKEEKKV RELTPQELEL FKRAMGITPH NYWQWASRTN NFKLLTDGEW VWVEGYEEHI GKQLPLNQAR AWSWEFIKNR LKELNL

Formula weight

10400.62 Da

Source organism

Aquifex aeolicus VF5

Exptl. method

solution NMR

Refine. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 94.2 %, Completeness: 87.0 %, Completeness (bb): 89.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	87.0 % (954 of 1096)	85.5 % (495 of 579)	91.4 % (382 of 418)	77.8 % (77 of 99)
Backbone	89.8 % (458 of 510)	87.4 % (152 of 174)	92.1 % (233 of 253)	88.0 % (73 of 83)
Sidechain	85.8 % (572 of 667)	84.7 % (343 of 405)	91.5 % (225 of 246)	25.0 % (4 of 16)
Aromatic	93.7 % (118 of 126)	93.7 % (59 of 63)	96.5 % (55 of 57)	66.7 % (4 of 6)
Methyl	92.5 % (74 of 80)	95.0 % (38 of 40)	90.0 % (36 of 40)

1. entity 1

GSEEKEEKKV RELTPQELEL FKRAMGITPH NYWQWASRTN NFKLLTDGEW VWVEGYEEHI GKQLPLNQAR AWSWEFIKNR LKELNL

Show sample condition

Sample

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 308 K, pH 7.4, Details 332 uM [U-100% 13C; U-100% 15N] Aq_1974, 20 mM sodium phosphate, 150 mM sodium chloride, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
1	Aq_1974	[U-100% 13C; U-100% 15N]	332 uM
2	sodium chloride	natural abundance	150 mM
3	sodium phosphate	natural abundance	20 mM

LACS Plot; CA

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

Referencing offset: -0.18 ppm, Outliers: 5 Detail

LACS Plot; CB

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

Referencing offset: -0.18 ppm, Outliers: 5 Detail

LACS Plot; HA

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

Referencing offset: -0.03 ppm, Outliers: 1 Detail

LACS Plot; CO

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

Referencing offset: 0.04 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 18 models in PDB: 5SYQ, Strand ID: A Detail

Release date

2016-09-22

Citation

Aromatic claw: A new fold with high aromatic content that evades structural prediction
Sachleben, J.R., Adhikari, A.N., Gawlak, G., Hoey, R.J., Liu, G., Joachimiak, A., Montelione, G.T., Sosnick, T.R., Koide, S.
Protein Sci. (2017), 26, 208-217, PubMed 27750371 , DOI 10.1002/pro.3069 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 25530 released on 2015-04-19
Title AQ1974

Related entities 1. Uncharacterized protein aq 1974, : 1 : 1 entities Detail

Experiments performed 16 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AvanceIII HD - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 308 K, pH 7.4, Details 332 uM [U-100% 13C; U-100% 15N] Aq_1974, 20 mM sodium phosphate, 150 mM sodium chloride, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
1	Aq_1974	[U-100% 13C; U-100% 15N]	332 uM
2	sodium chloride	natural abundance	150 mM
3	sodium phosphate	natural abundance	20 mM

2 2D 1H-13C HSQC

Instrument

Bruker AvanceIII HD - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Aq_1974	[U-100% 13C; U-100% 15N]	332 uM
2	sodium chloride	natural abundance	150 mM
3	sodium phosphate	natural abundance	20 mM

3 3D HNCO

Instrument

Bruker AvanceIII HD - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Aq_1974	[U-100% 13C; U-100% 15N]	332 uM
2	sodium chloride	natural abundance	150 mM
3	sodium phosphate	natural abundance	20 mM

4 3D CBCA(CO)NH

Instrument

Bruker AvanceIII HD - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Aq_1974	[U-100% 13C; U-100% 15N]	332 uM
2	sodium chloride	natural abundance	150 mM
3	sodium phosphate	natural abundance	20 mM

5 3D HNCACB

Instrument

Bruker AvanceIII HD - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Aq_1974	[U-100% 13C; U-100% 15N]	332 uM
2	sodium chloride	natural abundance	150 mM
3	sodium phosphate	natural abundance	20 mM

6 3D HN(CA)CO

Instrument

Bruker AvanceIII HD - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Aq_1974	[U-100% 13C; U-100% 15N]	332 uM
2	sodium chloride	natural abundance	150 mM
3	sodium phosphate	natural abundance	20 mM

7 3D C(CO)NH

Instrument

Bruker AvanceIII HD - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Aq_1974	[U-100% 13C; U-100% 15N]	332 uM
2	sodium chloride	natural abundance	150 mM
3	sodium phosphate	natural abundance	20 mM

8 3D HBHA(CO)NH

Instrument

Bruker AvanceIII HD - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Aq_1974	[U-100% 13C; U-100% 15N]	332 uM
2	sodium chloride	natural abundance	150 mM
3	sodium phosphate	natural abundance	20 mM

9 3D H(CCO)NH

Instrument

Bruker AvanceIII HD - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Aq_1974	[U-100% 13C; U-100% 15N]	332 uM
2	sodium chloride	natural abundance	150 mM
3	sodium phosphate	natural abundance	20 mM

10 3D HCCH-TOCSY

Instrument

Bruker AvanceIII HD - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Aq_1974	[U-100% 13C; U-100% 15N]	332 uM
2	sodium chloride	natural abundance	150 mM
3	sodium phosphate	natural abundance	20 mM

11 3D 1H-15N TOCSY

Instrument

Bruker AvanceIII HD - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Aq_1974	[U-100% 13C; U-100% 15N]	332 uM
2	sodium chloride	natural abundance	150 mM
3	sodium phosphate	natural abundance	20 mM

12 3D 1H-15N NOESY

Instrument

Bruker AvanceIII HD - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Aq_1974	[U-100% 13C; U-100% 15N]	332 uM
2	sodium chloride	natural abundance	150 mM
3	sodium phosphate	natural abundance	20 mM

13 3D 1H-13C NOESY aliphatic

Instrument

Bruker AvanceIII HD - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Aq_1974	[U-100% 13C; U-100% 15N]	332 uM
2	sodium chloride	natural abundance	150 mM
3	sodium phosphate	natural abundance	20 mM

14 3D 1H-13C NOESY aromatic

Instrument

Bruker AvanceIII HD - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Aq_1974	[U-100% 13C; U-100% 15N]	332 uM
2	sodium chloride	natural abundance	150 mM
3	sodium phosphate	natural abundance	20 mM

15 2D (HB)CB(CGCD)HD

Instrument

Bruker AvanceIII HD - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Aq_1974	[U-100% 13C; U-100% 15N]	332 uM
2	sodium chloride	natural abundance	150 mM
3	sodium phosphate	natural abundance	20 mM

16 2D (HB)CB(CGCDCE)HE

Instrument

Bruker AvanceIII HD - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Aq_1974	[U-100% 13C; U-100% 15N]	332 uM
2	sodium chloride	natural abundance	150 mM
3	sodium phosphate	natural abundance	20 mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_30154_5syq.nef
Input source #2: Coordindates	5syq.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

-30-------40--------50--------60--------70--------80--------90-------100-------110----
GSEEKEEKKVRELTPQELELFKRAMGITPHNYWQWASRTNNFKLLTDGEWVWVEGYEEHIGKQLPLNQARAWSWEFIKNRLKELNL
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GSEEKEEKKVRELTPQELELFKRAMGITPHNYWQWASRTNNFKLLTDGEWVWVEGYEEHIGKQLPLNQARAWSWEFIKNRLKELNL
--------10--------20--------30--------40--------50--------60--------70--------80------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	86	0	0	100.0

Content subtype: combined_30154_5syq.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	971		94.2 (chain: A, length: 86)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	560 (1)	noe	83.7 (chain: A, length: 86)
2	Distance restraints	DYANA/DIANA_distance_constraints_3	Warning	24 (1)	hbond	22.1 (chain: A, length: 86)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_4	OK	130 (130)	.	89.5 (chain: A, length: 86)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 86, Sequence coverage: 94.2%
- Total number of assignments
  - ¹H chemical shifts: 509
  - ¹³C chemical shifts: 385
  - ¹⁵N chemical shifts: 77
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	579	509	87.9
¹³C chemical shifts	418	385	92.1
¹⁵N chemical shifts	104	77	74.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	174	158	90.8
¹³C chemical shifts	172	159	92.4
¹⁵N chemical shifts	83	73	88.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	405	351	86.7
¹³C chemical shifts	246	226	91.9
¹⁵N chemical shifts	21	4	19.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	41	39	95.1
¹³C chemical shifts	41	37	90.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	63	59	93.7
¹³C chemical shifts	57	55	96.5
¹⁵N chemical shifts	6	4	66.7

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 86, Sequence coverage: 83.7%
- Total number of restraints: 560
- Weight of restraints: 1.0 (560)
- Potential type of restraints: upper-bound-parabolic (560)
- Range of distance target values: 2.93, 5.5 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: DYANA/DIANA_distance_constraints_3
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 86, Sequence coverage: 22.1%
  - Total number of restraints: 24
  - Weight of restraints: 1.0 (24)
  - Potential type of restraints: upper-bound-parabolic (24)
  - Range of distance target values: 2.0, 3.0 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 86, Sequence coverage: 89.5%
- Total number of restraints: 130
- Total number of restraints per polymer type: 130
- Weight of restraints: 1.0 (130)
- Potential type of restraints: square-well-parabolic (130)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Aromatic Claw protein of unknown function highly aromatic protein, MCSG, Midwest Center for Structural Genomics, NESG, Northeast Structural Genomics Consortium, PSI-biology, Protein Structure Initiative, Structural Genomics, Unknown Function

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Found 1 Document (0.551 seconds)

BMRB: 30154

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. Uncharacterized protein aq 1974, : 1 : 1 entities Detail

Experiments performed 16 experiments Detail

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NMR combined restraints 5 contents Detail