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BMRB: 25061

2MR5

Solution NMR Structure of De novo designed Protein, Northeast Structural Genomics Consortium (NESG) Target OR457

Authors

Pulavarti, S., Nivon, L., Maglaqui, M., Janjua, H., Mao, L., Xiao, R., Kornhaber, G., Baker, D., Montelione, G., Szyperski, T.

Assembly

Structure of De novo designed Protein OR457

Entity

1. Structure of De novo designed Protein OR457 (polymer, Thiol state: all free), 136 monomers, 15872.95 Da Detail

MGTVVIVVSN DERILEELLE VVLKSDPNVK TVRTDDKEKV KEEIEKARKQ GRPIVIFIRG AYEEVVRDIV EYAQKEGLRV LVIKVAQDQE LLERFYEQLK KDGVDVRVTD NEDEAKKRLK ELLEKVGSLE HHHHHH

Formula weight

15872.95 Da

Exptl. method

solution NMR

Refine. method

torsion angle dynamics, molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 94.9 %, Completeness: 88.4 %, Completeness (bb): 88.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	88.4 % (1455 of 1646)	87.5 % (757 of 865)	89.8 % (574 of 639)	87.3 % (124 of 142)
Backbone	88.7 % (720 of 812)	87.3 % (241 of 276)	90.3 % (363 of 402)	86.6 % (116 of 134)
Sidechain	88.7 % (855 of 964)	87.6 % (516 of 589)	90.2 % (331 of 367)	100.0 % (8 of 8)
Aromatic	64.7 % (44 of 68)	64.7 % (22 of 34)	64.7 % (22 of 34)
Methyl	94.5 % (172 of 182)	93.4 % (85 of 91)	95.6 % (87 of 91)

1. OR457

MGTVVIVVSN DERILEELLE VVLKSDPNVK TVRTDDKEKV KEEIEKARKQ GRPIVIFIRG AYEEVVRDIV EYAQKEGLRV LVIKVAQDQE LLERFYEQLK KDGVDVRVTD NEDEAKKRLK ELLEKVGSLE HHHHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 0.85 mM OR457.004, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	OR457.004	[U-13C,15N]	0.85 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 0.8 mM OR457.003, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	OR457.003	[5% 13C; U-15N]	0.8 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
¹H	DSS	methyl protons	internal	direct	1.0
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.23 ppm, Outliers: 2 Detail

LACS Plot; CB

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

Referencing offset: 0.23 ppm, Outliers: 2 Detail

LACS Plot; HA

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

Referencing offset: -0.07 ppm, Outliers: 1 Detail

LACS Plot; CO

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

Referencing offset: 0.31 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2MR5, Strand ID: A Detail

Release date

2014-09-14

Related entities 1. Structure of De novo designed Protein OR457, : 1 : 2 : 10 entities Detail

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC