BMRBj - BMREntryMaster

Found 1 Document (1.344 seconds)

BMRB: 7126

3DA7

1H,13C and 15N resonance assignments of barnase-barstar complex NMR deuterium methyl relaxation data for free barnase and barnase-barstar complex

Authors

Zhuravleva, A.V., Korzhnev, D.M., Nolde, S.B., Kay, L.E., Arseniev, A.S., Billiter, M., Orekhov, V.YU.

Assembly

barnase-barstar complex

Entity

1. barnase (polymer, Thiol state: not present), 110 monomers, 12382.59 Da Detail

AQVINTFDGV ADYLQTYHKL PDNYITKSEA QALGWVASKG NLADVAPGKS IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT DHYQTFTKIR

2. barstar (polymer, Thiol state: not reported), 89 monomers, 10211.46 Da Detail

KKAVINGEQI RSISDLHQTL KKELALPEYY GENLDALWDC LTGWVEYPLV LEWRQFEQSK QLTENGAESV LQVFREAKAE GCDITIILS

Total weight

22594.05 Da

Max. entity weight

12382.59 Da

Source organism

Bacillus amyloliquefaciens

Exptl. method

NMR

Data set

assigned_chemical_shifts, order_parameters

Chem. Shift Complete

Sequence coverage: 57.8 %, Completeness: 25.3 %, Completeness (bb): 38.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	25.3 % (594 of 2348)	16.8 % (205 of 1217)	30.7 % (280 of 912)	49.8 % (109 of 219)
Backbone	38.5 % (456 of 1184)	29.7 % (121 of 408)	39.0 % (227 of 582)	55.7 % (108 of 194)
Sidechain	17.4 % (235 of 1348)	10.4 % (84 of 809)	29.2 % (150 of 514)	4.0 % (1 of 25)
Aromatic	0.0 % (0 of 224)	0.0 % (0 of 112)	0.0 % (0 of 106)	0.0 % (0 of 6)
Methyl	50.5 % (112 of 222)	50.5 % (56 of 111)	50.5 % (56 of 111)

1. barnase

AQVINTFDGV ADYLQTYHKL PDNYITKSEA QALGWVASKG NLADVAPGKS IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT DHYQTFTKIR

2. barstar

KKAVINGEQI RSISDLHQTL KKELALPEYY GENLDALWDC LTGWVEYPLV LEWRQFEQSK QLTENGAESV LQVFREAKAE GCDITIILS

Show sample condition

Sample

Temperature 303 (±0.2) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
1	barnase	[U-13C; U-15N; U-40% 2H]		1.17 mM
2	barstar			1.17 mM

LACS Plot; CA

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

Referencing offset: 0.72 ppm, Outliers: 2 Detail

LACS Plot; CB

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

Referencing offset: 0.72 ppm, Outliers: 2 Detail

Order parameters

38 S² values in 1 lists
Temperature 303 (±0.2) K, pH 6.7 (±0.5) Detail

Release date

2007-03-05

Citation 1

Propagation of dynamic changes in barnase upon binding of barstar: an NMR and computational study
Zhuravleva, A.V., Korzhnev, D.M., Nolde, S.B., Kay, L.E., Arseniev, A.S., Billiter, M., Orekhov, V.YU.
J. Mol. Biol. (2007), 367, 1079-1092, PubMed 17306298 , DOI 10.1016/j.jmb.2007.01.051 , Abstract

Show more 4 citaions

Citation 2

NMRPipe: a multidimensional spectral processing system based on UNIX pipes
Delaglio, F., Grzesiek, S., Vuister, G.W., Zhu, G., Pfeifer, J., Bax, A.
J. Biomol. NMR (1995), 6, 277-293, PubMed 8520220 , DOI 10.1007/bf00197809 , Abstract

Citation 3

Processing of heteronuclear NMR relaxation data with the new software DASHA
Orekhov, V.YU., Nolde, D.E., Golovanov, A.P., Korzhnev, D.M., Arseniev, A.S.
Appl. Magn. Res. (1995), 9, 581-588, PubMed , DOI:

Citation 4

optimizing the process of nuclear magnetic resonance spectrum analysis and computer aided resonance assigment
Keller, R.

Citation 5

Deuterium spin probes of side-chain dynamics in proteins. 2. Spectral density mapping and identification of nanosecond time-scale side-chain motions
Millet, O.D., Muhandiram, N.R., Skrynnikov, N.R., Kay, L.E.
J. Am. Chem. Soc. (2002), 124, 6449-6460, PubMed 12033876 , DOI: , Abstract

Hide non-primary 4 citaions

Related entities 1. barnase, : 1 : 4 entities Detail

Related entities 2. barstar, : 1 : 4 : 1 : 15 : 14 entities Detail

Interaction partners 1. barnase, : 1 interactors Detail

More details for 1 interactors identified by 1 citations

Interaction partners 2. barstar, : 1 : 1 interactors Detail

More details for 2 interactors identified by 2 citations

Experiments performed 9 experiments Detail

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts, Order parameter relaxation analysis	bmr7126_3.str
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

Content subtype: bmr7126_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	chem_shift_list_1	Warning	618		99.1 (chain: 1, length: 110)
1	Chemical shift references	chemical_shift_referencing	OK	3		No information

Assigned chemical shifts

Saveframe: chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 110, Sequence coverage: 99.1%
- Total number of assignments
  - ¹H chemical shifts: 266
  - ¹³C chemical shifts: 250
  - ¹⁵N chemical shifts: 102
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	662	156	23.6
¹³C chemical shifts	498	250	50.2
¹⁵N chemical shifts	126	102	81.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	435	55	12.6
¹³C chemical shifts	278	142	51.1
¹⁵N chemical shifts	19	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	227	101	44.5
¹³C chemical shifts	220	108	49.1
¹⁵N chemical shifts	107	102	95.3

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Found 1 Document (1.344 seconds)

BMRB: 7126

Sample

Chemical shift reference

Chemical shift reference

Related entities 1. barnase, : 1 : 4 entities Detail

Related entities 2. barstar, : 1 : 4 : 1 : 15 : 14 entities Detail

Interaction partners 1. barnase, : 1 interactors Detail

Interaction partners 2. barstar, : 1 : 1 interactors Detail

Experiments performed 9 experiments Detail

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Chemical shift validation 4 contents Detail