BMRB: 6457

Validation of Protein Structure from Anisotropic Carbonyl Chemical Shifts in a Dilute Liquid Crystalline Phase

Authors

Cornilescu, G., Marquardt, J.L., Ottiger, M., Bax, A.

Assembly

Ubiqutin assembly

Entity

1. Ubiqutin assembly (polymer, Thiol state: not present), 76 monomers, 8564.731 Da Detail

MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL EDGRTLSDYN IQKESTLHLV LRLRGG

Formula weight

8564.731 Da

Source organism

Homo sapiens

Exptl. method

NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 90.8 %, Completeness (bb): 98.2 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	90.8 % (825 of 909)	84.3 % (403 of 478)	97.7 % (342 of 350)	98.8 % (80 of 81)
Backbone	98.2 % (442 of 450)	95.5 % (148 of 155)	100.0 % (222 of 222)	98.6 % (72 of 73)
Sidechain	85.6 % (453 of 529)	78.9 % (255 of 323)	96.0 % (190 of 198)	100.0 % (8 of 8)
Aromatic	50.0 % (16 of 32)	50.0 % (8 of 16)	50.0 % (8 of 16)
Methyl	100.0 % (98 of 98)	100.0 % (49 of 49)	100.0 % (49 of 49)

1. Ubiquitin

MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL EDGRTLSDYN IQKESTLHLV LRLRGG

Show sample condition

Sample

Temperature 292 (±0) K, pH 6.6 (±0), Details Using 5% w/v bicelles in 93% H2O, &% D2O, with a 3:1 ratio of DMPC:DHPC at 304 K.

#	Name	Isotope labeling	Type	Concentration
1	Ubiquitin	[U-13C; U-15N]		0.7 mM
2	phosphate		buffer	10 mM
3	H20		buffer	93 %
4	D20		buffer	7 %
5	DMPC:DHPC(3:1)		lipid	5 w/v

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LACS Plot; CA

Referencing offset: -0.13 ppm, Outliers: 1 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	TSP	methyl carbon	1.0 ppm	internal	direct	0.0
1H	TSP	protons	0.0 ppm	internal	direct	0.0
15N	TSP	na	0.0 na	null	indirect	0.0

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LACS Plot; CB

Referencing offset: -0.13 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	TSP	methyl carbon	1.0 ppm	internal	direct	0.0
1H	TSP	protons	0.0 ppm	internal	direct	0.0
15N	TSP	na	0.0 na	null	indirect	0.0

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LACS Plot; HA

Referencing offset: -0.1 ppm, Outliers: 1 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	TSP	methyl carbon	1.0 ppm	internal	direct	0.0
1H	TSP	protons	0.0 ppm	internal	direct	0.0
15N	TSP	na	0.0 na	null	indirect	0.0

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LACS Plot; CO

Referencing offset: 0.02 ppm, Outliers: 4 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	TSP	methyl carbon	1.0 ppm	internal	direct	0.0
1H	TSP	protons	0.0 ppm	internal	direct	0.0
15N	TSP	na	0.0 na	null	indirect	0.0

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Protein Blocks Logo

Calculated from 1 models in PDB: 2MOR, Strand ID: A Detail

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Release date

2007-03-21

Citation

Validation of Protein Structure from Anisotropic Carbonyl Chemical Shifts in a Dilute Liquid Crystalline Phase
Cornilescu, G., Marquardt, J.L., Ottiger, M., Bax, A.
J. Am. Chem. Soc. (1998), 120, 6836-6837, DOI 10.1021/ja9812610

Related entities 1. Ubiqutin assembly, : 1 : 292 : 11 : 71 : 321 entities Detail

Interaction partners 1. Ubiqutin assembly, : 27 interactors Detail

Experiments performed 2 experiments Detail