BMRBj - BMREntryMaster

Found 1 Document (0.473 seconds)

BMRB: 15483

2KXG

SQAPI

Authors

Macaskill, U., Farley, P., Pascal, S.

Assembly

SQAPI

Entity

1. SQAPI (polymer, Thiol state: not present), 95 monomers, 10408.83 Da Detail

GPGPAIGEVI GISVNDPRVK EIAEFALKQH AEQNLILAGV DAGQIIKGIP HWDNYYNLIL SAKHSPHEFS KFYNVVVLEK ASDNSLKLVA FVPLF

Formula weight

10408.83 Da

Source organism

Cucurbita maxima

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 91.6 %, Completeness (bb): 96.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	91.6 % (1028 of 1122)	91.4 % (529 of 579)	91.9 % (408 of 444)	91.9 % (91 of 99)
Backbone	96.4 % (538 of 558)	97.9 % (187 of 191)	94.2 % (262 of 278)	100.0 % (89 of 89)
Sidechain	88.5 % (577 of 652)	88.1 % (342 of 388)	91.7 % (233 of 254)	20.0 % (2 of 10)
Aromatic	72.5 % (74 of 102)	82.4 % (42 of 51)	62.0 % (31 of 50)	100.0 % (1 of 1)
Methyl	97.6 % (123 of 126)	95.2 % (60 of 63)	100.0 % (63 of 63)

1. SQAPI

GPGPAIGEVI GISVNDPRVK EIAEFALKQH AEQNLILAGV DAGQIIKGIP HWDNYYNLIL SAKHSPHEFS KFYNVVVLEK ASDNSLKLVA FVPLF

Show sample condition

Sample #1

Pressure 1 atm, Temperature 303 K, pH 3

#	Name	Isotope labeling	Type	Concentration
1	SQAPI	[U-13C; U-15N]		0.6 mM

Sample #2

Pressure 1 atm, Temperature 303 K, pH 3

#	Name	Isotope labeling	Type	Concentration
2	SQAPI	[U-15N]		0.2 mM

Sample #3

Pressure 1 atm, Temperature 303 K, pH 3

#	Name	Isotope labeling	Type	Concentration
3	SQAPI	[U-13C; U-15N]		0.15 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: -0.2 ppm, Outliers: 1 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: -0.2 ppm, Outliers: 1 Detail

LACS Plot; HA

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: -0.04 ppm, Outliers: 1 Detail

LACS Plot; CO

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: 0.71 ppm, Outliers: 3 Detail

Release date

2010-08-15

Citation

Solution structure of the squash aspartic acid proteinase inhibitor (SQAPI) and mutational analysis of pepsin inhibition
Headey, S.J., Macaskill, U.K., Wright, M.A., Claridge, J.K., Edwards, P.J.B., Farley, P.C., Christeller, J.T., Laing, W.A., Pascal, S.M.
J. Biol. Chem. (2010), 285, 27019-27025, PubMed 20538608 , DOI 10.1074/jbc.M110.137018 , Abstract

Related entities 1. SQAPI, : 1 : 25 entities Detail

Experiments performed 8 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr15483_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: bmr15483_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1160		100.0 (chain: 1, length: 95)
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: 95, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 665
  - ¹³C chemical shifts: 405
  - ¹⁵N chemical shifts: 90
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	388	350	90.2
¹³C chemical shifts	254	232	91.3
¹⁵N chemical shifts	11	1	9.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	579	541	93.4
¹³C chemical shifts	444	405	91.2
¹⁵N chemical shifts	100	90	90.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	191	191	100.0
¹³C chemical shifts	190	173	91.1
¹⁵N chemical shifts	89	89	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	51	41	80.4
¹³C chemical shifts	50	29	58.0
¹⁵N chemical shifts	1	1	100.0

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Found 1 Document (0.473 seconds)

BMRB: 15483

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. SQAPI, : 1 : 25 entities Detail

Experiments performed 8 experiments Detail

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Chemical shift validation 3 contents Detail