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BMRB: 18161

2LND

Solution NMR Structure of DE NOVO DESIGNED PROTEIN, PFK fold, Northeast Structural Genomics Consortium Target OR134

Authors

Liu, G., Koga, N., Koga, R., Xiao, R., Lee, H., Janjua, H., Kohan, E., Acton, T.B., Everett, J.K., Baker, D., Montelione, G.T.

Assembly

OR134

Entity

1. OR134 (polymer, Thiol state: not present), 112 monomers, 12683.03 Da Detail

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

Formula weight

12683.03 Da

Exptl. method

solution NMR

Refine. method

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

Data set

assigned_chemical_shifts, RDCs

Chem. Shift Complete

Sequence coverage: 94.6 %, Completeness: 91.2 %, Completeness (bb): 90.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	91.2 % (1188 of 1302)	91.5 % (621 of 679)	91.4 % (459 of 502)	89.3 % (108 of 121)
Backbone	90.7 % (604 of 666)	90.7 % (206 of 227)	91.5 % (302 of 330)	88.1 % (96 of 109)
Sidechain	92.2 % (684 of 742)	91.8 % (415 of 452)	92.4 % (257 of 278)	100.0 % (12 of 12)
Aromatic	68.3 % (56 of 82)	68.3 % (28 of 41)	68.3 % (28 of 41)
Methyl	99.2 % (119 of 120)	98.3 % (59 of 60)	100.0 % (60 of 60)

1. OR134

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

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.3 mM [U-100% 13C; U-100% 15N] OR134, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	OR134	[U-100% 13C; U-100% 15N]	1.3 mM
2	H2O	natural abundance	95 %
3	D2O	natural abundance	5 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.15 mM [U-5% 13C; U-100% 15N] OR134, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
4	OR134	[U-5% 13C; U-100% 15N]	1.15 mM
5	H2O	natural abundance	95 %
6	D2O	natural abundance	5 %

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.15 mM [U-5% 13C; U-100% 15N] OR134, 95% H2O/5% D2O, peg or phage

#	Name	Isotope labeling	Concentration
7	OR134	[U-5% 13C; U-100% 15N]	1.15 mM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

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: 0.22 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: 0.22 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: -0.02 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: 0.32 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

RDC

123 RDC values in 2 lists
Field strength (¹H) 599.520 MHz, Pressure 1 atm, Temperature 298 K, pH 6.5 Detail

Release date

2012-02-05

Related entities 1. OR134, : 1 : 1 : 18 entities Detail

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC