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Found 1 Document (0.672 seconds)

BMRB: 25761

2N6E

NMR structure of a DUF1491 family protein (CC_1065) from Caulobacter crescentus CB15

Authors

Qin, H., Serrano, P., Wuthrich, K.

Assembly

PC07372D

Entity

1. PC07372D (polymer, Thiol state: all free), 110 monomers, 12245.63 Da Detail

GMLLSTDIWV AALIRRAELG GAFATVARKG DARAGAVLVK AVDRREGTAR LFSEATRGDG ERFWMQPVRS TFEPDLDAYA ERAARIDPDI WVVEIEDRDG RHFLTEPVES

Formula weight

12245.63 Da

Source organism

Caulobacter vibrioides CB15

Exptl. method

solution NMR

Refine. method

molecular dynamics, Torsion Angle Dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.1 %, Completeness: 84.9 %, Completeness (bb): 81.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	84.9 % (1047 of 1233)	90.7 % (577 of 636)	74.3 % (362 of 487)	98.2 % (108 of 110)
Backbone	81.7 % (533 of 652)	96.0 % (216 of 225)	66.4 % (213 of 321)	98.1 % (104 of 106)
Sidechain	90.0 % (614 of 682)	87.8 % (361 of 411)	93.3 % (249 of 267)	100.0 % (4 of 4)
Aromatic	72.4 % (71 of 98)	69.4 % (34 of 49)	73.9 % (34 of 46)	100.0 % (3 of 3)
Methyl	97.7 % (129 of 132)	97.0 % (64 of 66)	98.5 % (65 of 66)

1. entity

GMLLSTDIWV AALIRRAELG GAFATVARKG DARAGAVLVK AVDRREGTAR LFSEATRGDG ERFWMQPVRS TFEPDLDAYA ERAARIDPDI WVVEIEDRDG RHFLTEPVES

Show sample condition

Sample

Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details [U-98% 13C; U-98% 15N], 1.2 mM;20 mM phosphate buffer; 50 mM NaCl; 5 mM Sodium Azide; pH 6.0; 90% H2O; 10% D2O

#	Name	Isotope labeling	Concentration
1	entity	[U-98% 13C; U-98% 15N]	1.2 mM
2	sodium chloride	natural abundance	50 mM
3	sodium phosphate	natural abundance	20 mM
4	sodium azide	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

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: 2.62 ppm, Outliers: 1 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: 2.62 ppm, Outliers: 1 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: -0.01 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2N6E, Strand ID: A Detail

Release date

2015-10-11

Related entities 1. PC07372D, : 1 : 1 : 1 entities Detail

Experiments performed 7 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details [U-98% 13C; U-98% 15N], 1.2 mM;20 mM phosphate buffer; 50 mM NaCl; 5 mM Sodium Azide; pH 6.0; 90% H2O; 10% D2O

#	Name	Isotope labeling	Concentration
1	entity	[U-98% 13C; U-98% 15N]	1.2 mM
2	sodium chloride	natural abundance	50 mM
3	sodium phosphate	natural abundance	20 mM
4	sodium azide	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

2 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	entity	[U-98% 13C; U-98% 15N]	1.2 mM
2	sodium chloride	natural abundance	50 mM
3	sodium phosphate	natural abundance	20 mM
4	sodium azide	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

3 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	entity	[U-98% 13C; U-98% 15N]	1.2 mM
2	sodium chloride	natural abundance	50 mM
3	sodium phosphate	natural abundance	20 mM
4	sodium azide	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

4 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	entity	[U-98% 13C; U-98% 15N]	1.2 mM
2	sodium chloride	natural abundance	50 mM
3	sodium phosphate	natural abundance	20 mM
4	sodium azide	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

5 APSY 4D-HACANH

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	entity	[U-98% 13C; U-98% 15N]	1.2 mM
2	sodium chloride	natural abundance	50 mM
3	sodium phosphate	natural abundance	20 mM
4	sodium azide	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

6 APSY 5D-CBCACONH

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	entity	[U-98% 13C; U-98% 15N]	1.2 mM
2	sodium chloride	natural abundance	50 mM
3	sodium phosphate	natural abundance	20 mM
4	sodium azide	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

7 APSY 5D-HACACONH

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	entity	[U-98% 13C; U-98% 15N]	1.2 mM
2	sodium chloride	natural abundance	50 mM
3	sodium phosphate	natural abundance	20 mM
4	sodium azide	natural abundance	5 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_25761_2n6e.nef
Input source #2: Coordindates	2n6e.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
GMLLSTDIWVAALIRRAELGGAFATVARKGDARAGAVLVKAVDRREGTARLFSEATRGDGERFWMQPVRSTFEPDLDAYAERAARIDPDIWVVEIEDRDG
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GMLLSTDIWVAALIRRAELGGAFATVARKGDARAGAVLVKAVDRREGTARLFSEATRGDGERFWMQPVRSTFEPDLDAYAERAARIDPDIWVVEIEDRDG

-------110
RHFLTEPVES
||||||||||
RHFLTEPVES

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	110	0	0	100.0

Content subtype: combined_25761_2n6e.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1047		99.1 (chain: A, length: 110)
1	Distance restraints	DYANA/DIANA_distance_constraints_3	OK	1962 (1)	noe	99.1 (chain: A, length: 110)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_2	Warning	426 (426)	.	100.0 (chain: A, length: 110)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 110, Sequence coverage: 99.1%
- Total number of assignments
  - ¹H chemical shifts: 585
  - ¹³C chemical shifts: 355
  - ¹⁵N chemical shifts: 107
- 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)
53	SER	HG	3.766

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	636	584	91.8
¹³C chemical shifts	487	355	72.9
¹⁵N chemical shifts	124	107	86.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	225	218	96.9
¹³C chemical shifts	220	105	47.7
¹⁵N chemical shifts	106	103	97.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	411	366	89.1
¹³C chemical shifts	267	250	93.6
¹⁵N chemical shifts	18	4	22.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	68	65	95.6
¹³C chemical shifts	68	65	95.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	49	37	75.5
¹³C chemical shifts	46	35	76.1
¹⁵N chemical shifts	3	3	100.0

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_3
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 110, Sequence coverage: 99.1%
- Total number of restraints: 1962
- Weight of restraints: 1.0 (1962)
- Potential type of restraints: upper-bound-parabolic (1962)
- Range of distance target values: 2.59, 5.5 (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

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_2
- Status: Warning
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 110, Sequence coverage: 100.0%
- Total number of restraints: 426
- Total number of restraints per polymer type: 426
- Weight of restraints: 1.0 (426)
- Potential type of restraints: square-well-parabolic (426)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Unknown Function

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Found 1 Document (0.672 seconds)

BMRB: 25761

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. PC07372D, : 1 : 1 : 1 entities Detail

Experiments performed 7 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 4 contents Detail