BMRBj - BMREntryMaster

Found 1 Document (0.516 seconds)

BMRB: 27032

6NJF

Chemical shift assignment of DANCER-3, a natively folded and dynamic pentamutant of the B1 domain of streptococcal protein G (GB1)

Authors

Damry, A.M., Davey, J.A., Goto, N.K., Chica, R.A.

Assembly

DANCER-3

Entity

1. DANCER-3 (polymer, Thiol state: not present), 64 monomers, 7294.962 Da Detail

MHHHHHHGMT FKLIINGKTL KGETTTEAVD AATAEKVFKQ YFNDNGLDGE WTYDDATKTF TITE

Formula weight

7294.962 Da

Source organism

Streptococcus sp. GX7805

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 87.5 %, Completeness: 73.6 %, Completeness (bb): 87.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	73.6 % (542 of 736)	70.1 % (262 of 374)	76.1 % (223 of 293)	82.6 % (57 of 69)
Backbone	87.0 % (334 of 384)	86.5 % (115 of 133)	87.2 % (163 of 187)	87.5 % (56 of 64)
Sidechain	63.3 % (260 of 411)	61.0 % (147 of 241)	67.9 % (112 of 165)	20.0 % (1 of 5)
Aromatic	8.7 % (8 of 92)	8.7 % (4 of 46)	8.9 % (4 of 45)	0.0 % (0 of 1)
Methyl	93.8 % (60 of 64)	93.8 % (30 of 32)	93.8 % (30 of 32)

1. DANCER-3

MHHHHHHGMT FKLIINGKTL KGETTTEAVD AATAEKVFKQ YFNDNGLDGE WTYDDATKTF TITE

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	DANCER-3	[U-99% 13C; U-98% 15N]		1 mM
2	sodium phosphate	natural abundance		10 mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
3	DANCER-3	[U-99% 13C; U-98% 15N]		1 mM
4	sodium phosphate	natural abundance		10 mM

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: -0.22 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: -0.22 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: -0.15 ppm, Outliers: 2 Detail

LACS Plot; CO

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: 0.23 ppm, Outliers: 1 Detail

Release date

2017-02-09

Citation

Rational design of proteins that exchange on functional timescales
Davey, J.A., Damry, A.M., Goto, N.K., Chica, R.A.
Nat. Chem. Biol. (2017), 13, 1280-1285, PubMed 29058725 , DOI 10.1038/nchembio.2503 , Abstract

Related entities 1. DANCER-3, : 1 : 105 entities Detail

Experiments performed 7 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr27032_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: bmr27032_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	579		87.5 (chain: 1, length: 64)
1	Chemical shift references	chemical_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 64, Sequence coverage: 87.5%
- Total number of assignments
  - ¹H chemical shifts: 305
  - ¹³C chemical shifts: 218
  - ¹⁵N chemical shifts: 56
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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	374	247	66.0
¹³C chemical shifts	293	218	74.4
¹⁵N chemical shifts	69	56	81.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	133	115	86.5
¹³C chemical shifts	128	111	86.7
¹⁵N chemical shifts	64	56	87.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	241	132	54.8
¹³C chemical shifts	165	107	64.8
¹⁵N chemical shifts	5	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	34	29	85.3
¹³C chemical shifts	34	29	85.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	46	0	0.0
¹³C chemical shifts	45	0	0.0
¹⁵N chemical shifts	1	0	0.0

Keywords computational design, conformational exchange, dynamics, immunoglobulin-binding

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Found 1 Document (0.516 seconds)

BMRB: 27032

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. DANCER-3, : 1 : 105 entities Detail

Experiments performed 7 experiments Detail

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Chemical shift validation 3 contents Detail