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BMRB: 25165

2MTL

Solution NMR Structure of DE NOVO DESIGNED DE NOVO DESIGNED FR55, Northeast Structural Genomics Consortium (NESG) Target OR109

Authors

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

Assembly

OR109

Entity

1. OR109 (polymer, Thiol state: not present), 88 monomers, 10213.48 Da Detail

MGEMDIRFRG DDLEALEKAL KEMIRQARKF AGTVTYTLDG NDLEIRITGV PEQVRKELAK EAERLAKEFN ITVTYTIRGS LEHHHHHH

Formula weight

10213.48 Da

Exptl. method

solution NMR

Refine. method

distance geometry, simulated annealing, molecular dynamics

Data set

RDCs, assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 95.5 %, Completeness: 93.8 %, Completeness (bb): 94.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	93.8 % (974 of 1038)	94.5 % (512 of 542)	93.1 % (377 of 405)	93.4 % (85 of 91)
Backbone	94.1 % (495 of 526)	95.0 % (172 of 181)	93.8 % (242 of 258)	93.1 % (81 of 87)
Sidechain	93.8 % (557 of 594)	94.2 % (340 of 361)	93.0 % (213 of 229)	100.0 % (4 of 4)
Aromatic	68.6 % (48 of 70)	68.6 % (24 of 35)	68.6 % (24 of 35)
Methyl	100.0 % (100 of 100)	100.0 % (50 of 50)	100.0 % (50 of 50)

1. OR109

MGEMDIRFRG DDLEALEKAL KEMIRQARKF AGTVTYTLDG NDLEIRITGV PEQVRKELAK EAERLAKEFN ITVTYTIRGS LEHHHHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 4.5, Details 1.01 mM OR109.009, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	OR109	[U-100% 13C; U-100% 15N]	1.01 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 4.5, Details 1.01 mM OR109.009, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	OR109	[U-5% 13C; U-5% 15N]	1.01 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

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: 0.04 ppm, Outliers: 3 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: 0.04 ppm, Outliers: 3 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: -0.19 ppm, Outliers: 1 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: 0.31 ppm, Outliers: 2 Detail

Protein Blocks Logo

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

RDC

93 RDC values in 1 lists
Field strength (¹H) 600 MHz, Pressure 1 atm, Temperature 308 K, pH 4.5 Detail

Release date

2014-10-26

Related entities 1. OR109, : 1 : 14 entities Detail

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC