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BMRB: 18561

2LVB

Solution NMR Structure DE NOVO DESIGNED PFK fold PROTEIN, Northeast Structural Genomics Consortium (NESG) Target OR250

Authors

Liu, G., Koga, N., Koga, R., Xiao, R., Hamilton, K., Kohan, E., Acton, T.B., Kornhaber, G., Everett, J.K., Baker, D., Montelione, G.T.

Assembly

OR250

Entity

1. OR250 (polymer, Thiol state: not present), 112 monomers, 12648.97 Da Detail

MGKVLLVIST DTNIISSVQE RAKHNYPGRE IRTATSSQDI RDIIKSMKDN GKPLVVFVNG ASQNDVNEFQ NEAKKEGVSY DVLKSTDPEE LTQRVREFLK TAGSLEHHHH HH

Formula weight

12648.97 Da

Exptl. method

solution NMR

Refine. method

distance geometry, simulated annealing, torsion angle dynamics, molecular dynamics

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 95.5 %, Completeness: 92.9 %, Completeness (bb): 92.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	92.9 % (1205 of 1297)	93.5 % (633 of 677)	92.6 % (462 of 499)	90.9 % (110 of 121)
Backbone	92.5 % (616 of 666)	93.4 % (212 of 227)	92.7 % (306 of 330)	89.9 % (98 of 109)
Sidechain	93.6 % (690 of 737)	93.6 % (421 of 450)	93.5 % (257 of 275)	100.0 % (12 of 12)
Aromatic	70.3 % (52 of 74)	70.3 % (26 of 37)	70.3 % (26 of 37)
Methyl	100.0 % (120 of 120)	100.0 % (60 of 60)	100.0 % (60 of 60)

1. OR250

MGKVLLVIST DTNIISSVQE RAKHNYPGRE IRTATSSQDI RDIIKSMKDN GKPLVVFVNG ASQNDVNEFQ NEAKKEGVSY DVLKSTDPEE LTQRVREFLK TAGSLEHHHH HH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.784 mM OR250.001, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	OR250.001	[U-100% 13C; U-100% 15N]	0.784 mM
2	NaCl	natural abundance	100 mM
3	DTT	natural abundance	5 mM
4	NaN3	natural abundance	0.02 %
5	Tris-HCl pH 7.5	natural abundance	10 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.854 mM OR250.003, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
6	OR250.003	[U-100% 13C; U-100% 15N]	0.854 mM
7	NaCl	natural abundance	100 mM
8	DTT	natural abundance	5 mM
9	NaN3	natural abundance	0.02 %
10	Tris-HCl pH 7.5	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: 0.2 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: -0.04 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: 0.42 ppm, Outliers: 2 Detail

Protein Blocks Logo

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

Release date

2012-07-09

Citation

Principles for designing ideal protein structures
Koga, N., Tatsumi-Koga, R., Liu, G., Xiao, R., Acton, T.B., Montelione, G.T., Baker, D.
Nature (2012), 491, 222-227, PubMed 23135467 , DOI 10.1038/nature11600 , Abstract

Related entities 1. OR250, : 1 : 1 : 17 entities Detail

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC