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BMRB: 18044

2LLE

Computational design of an eight-stranded (beta/alpha)-barrel from fragments of different folds

Authors

Coles, M., Truffault, V., Eisenbeis, S., Proffitt, W., Meiler, J., Hocker, B.

Assembly

eight-stranded (beta/alpha)-barrel

Entity

1. eight-stranded (beta/alpha)-barrel (polymer, Thiol state: all free), 234 monomers, 25571.27 Da Detail

MGKIVLIVDD ATNGREAVEK YKELKPDIVT MDITMPEMNG IDAIKEIMKI DPNAKIIVCS AMGQQAMVIE AIKAGAKGFI VNTAAVENPS LITQLAQTFG SQAVVVAIDA KRVDGEFMVF TYSGKKNTGI LLRDWVVEVE KRGAGEILLT SIDRDGTKSG YDTEMIRFVR PLTTLPIIAS GGAGKMEHFL EAFLAGADAA AAASVFHFRE IDGRELKEYL KKHGVNLEHH HHHH

Formula weight

25571.27 Da

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.6 %, Completeness: 89.4 %, Completeness (bb): 92.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	89.4 % (2389 of 2672)	91.4 % (1258 of 1376)	86.6 % (914 of 1055)	90.0 % (217 of 241)
Backbone	92.0 % (1281 of 1392)	93.2 % (449 of 482)	91.6 % (625 of 682)	90.8 % (207 of 228)
Sidechain	87.9 % (1313 of 1494)	90.5 % (809 of 894)	84.2 % (494 of 587)	76.9 % (10 of 13)
Aromatic	45.9 % (78 of 170)	78.8 % (67 of 85)	11.9 % (10 of 84)	100.0 % (1 of 1)
Methyl	100.0 % (302 of 302)	100.0 % (151 of 151)	100.0 % (151 of 151)

1. CheYHisF-sfr RM

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 7.5

#	Name	Isotope labeling	Concentration
1	CheYHisF-sfr_RM	[U-100% 15N]	0.5 mM
2	potassium phosphate	natural abundance	50 mM
3	potassium chloride	natural abundance	300 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 7.5

#	Name	Isotope labeling	Concentration
6	CheYHisF-sfr_RM	[U-100% 13C; U-100% 15N]	0.5 mM
7	potassium phosphate	natural abundance	50 mM
8	potassium chloride	natural abundance	300 mM
9	H2O	natural abundance	90 %
10	D2O	natural abundance	10 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	2.6 ppm	internal	indirect	0.2514495
¹H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	internal	indirect	0.1013291

Referencing offset: -0.24 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	2.6 ppm	internal	indirect	0.2514495
¹H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	internal	indirect	0.1013291

Referencing offset: -0.24 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	2.6 ppm	internal	indirect	0.2514495
¹H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	internal	indirect	0.1013291

Referencing offset: -0.15 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	2.6 ppm	internal	indirect	0.2514495
¹H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	internal	indirect	0.1013291

Referencing offset: -0.02 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 17 models in PDB: 2LLE, Strand ID: A Detail

Release date

2012-03-18

Citation

Potential of fragment recombination for rational design of proteins
Eisenbeis, S., Proffitt, W., Coles, M., Truffault, V., Shanmugarantam, S., Meiler, J., Hocker, B.
J. Am. Chem. Soc. (2012), 134, 4019-4022, PubMed 22329686 , DOI 10.1021/ja211657k , Abstract

Related entities 1. eight-stranded (beta/alpha)-barrel, : 1 : 58 entities Detail

Experiments performed 15 experiments Detail

1 3D HNCO