BMRBj - BMREntryMaster

Found 1 Document (1.761 seconds)

BMRB: 7102

2GJF

High-resolution structural and thermodynamic analysis of extreme stabilization of human procarboxypeptidase by computational protein design

Authors

Reichow, S.

Assembly

Designed Protein AYE

Entity

1. Designed Protein AYE (polymer, Thiol state: not present), 78 monomers, 9001.118 × 2 Da Detail

HHHHHHGSKT IFVIVPTNEE QVAFLEALAK QDELNFDWQN PPTEPGQPVV ILIPSDMVEW FLEMLKAKGI PFTVYVEE

Total weight

18002.236 Da

Max. entity weight

9001.118 Da

Exptl. method

NMR

Refine. method

TORSION ANGLE DYNAMICS

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 93.6 %, Completeness: 80.7 %, Completeness (bb): 76.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	80.7 % (765 of 948)	91.2 % (447 of 490)	65.1 % (246 of 378)	90.0 % (72 of 80)
Backbone	76.7 % (348 of 454)	91.4 % (139 of 152)	62.8 % (145 of 231)	90.1 % (64 of 71)
Sidechain	85.4 % (486 of 569)	91.1 % (308 of 338)	76.6 % (170 of 222)	88.9 % (8 of 9)
Aromatic	38.7 % (41 of 106)	66.0 % (35 of 53)	9.8 % (5 of 51)	50.0 % (1 of 2)
Methyl	100.0 % (92 of 92)	100.0 % (46 of 46)	100.0 % (46 of 46)

1. Designed Protein AYE

HHHHHHGSKT IFVIVPTNEE QVAFLEALAK QDELNFDWQN PPTEPGQPVV ILIPSDMVEW FLEMLKAKGI PFTVYVEE

Show sample condition

Sample

Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Concentration
1	Designed Protein AYE	1 mM
2	phosphate buffer	50 mM
3	KCl	100 mM
4	H2O	90 %
5	D2O	10 %

LACS Plot; CA

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

Referencing offset: 0.05 ppm, Outliers: 2 Detail

LACS Plot; CB

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

Referencing offset: 0.05 ppm, Outliers: 2 Detail

LACS Plot; HA

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

Referencing offset: -0.1 ppm, Outliers: 6 Detail

Protein Blocks Logo

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

Release date

2007-04-15

Citation

High-resolution structural and thermodynamic analysis of extreme stabilization of human procarboxypeptidase by computational protein design
Dantas, G., Corrent, C., Reichow, S.L., Havranek, J.J., Eletr, Z.M., Isern, N.G., Kuhlman, B., Varani, G., Merritt, E.A., Baker, D.
J. Mol. Biol. (2007), 366, 1209-1221, PubMed 17196978 , DOI 10.1016/j.jmb.2006.11.080 , Abstract

Related entities 1. Designed Protein AYE, : 1 : 1 : 14 entities Detail

Experiments performed 4 experiments Detail

1 2D NOESY

Instrument

Model Varian INOVA (600 MHz)

Sample #1

Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Concentration
1	Designed Protein AYE	1 mM
2	phosphate buffer	50 mM
3	KCl	100 mM
4	H2O	90 %
5	D2O	10 %

Sample #2

Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Concentration
6	Designed Protein AYE	1 mM
7	phosphate buffer	50 mM
8	KCl	100 mM
9	D2O	100 %

Sample #3

Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
10	Designed Protein AYE	[U-15N]	1 mM
11	phosphate buffer		50 mM
12	KCl		100 mM
13	H2O		90 %
14	D2O		10 %

Sample #4

Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
15	Designed Protein AYE	[U-13C; U-15N]	1 mM
16	phosphate buffer		50 mM
17	KCl		100 mM
18	H2O		90 %
19	D2O		10 %

2 3D 13C-separated NOESY

Instrument

Model Varian INOVA (600 MHz)

Sample #1

Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Concentration
1	Designed Protein AYE	1 mM
2	phosphate buffer	50 mM
3	KCl	100 mM
4	H2O	90 %
5	D2O	10 %

Sample #2

Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Concentration
6	Designed Protein AYE	1 mM
7	phosphate buffer	50 mM
8	KCl	100 mM
9	D2O	100 %

Sample #3

Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
10	Designed Protein AYE	[U-15N]	1 mM
11	phosphate buffer		50 mM
12	KCl		100 mM
13	H2O		90 %
14	D2O		10 %

Sample #4

Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
15	Designed Protein AYE	[U-13C; U-15N]	1 mM
16	phosphate buffer		50 mM
17	KCl		100 mM
18	H2O		90 %
19	D2O		10 %

3 3D 15N-separated NOESY

Instrument

Model Varian INOVA (600 MHz)

Sample #1

Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Concentration
1	Designed Protein AYE	1 mM
2	phosphate buffer	50 mM
3	KCl	100 mM
4	H2O	90 %
5	D2O	10 %

Sample #2

Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Concentration
6	Designed Protein AYE	1 mM
7	phosphate buffer	50 mM
8	KCl	100 mM
9	D2O	100 %

Sample #3

Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
10	Designed Protein AYE	[U-15N]	1 mM
11	phosphate buffer		50 mM
12	KCl		100 mM
13	H2O		90 %
14	D2O		10 %

Sample #4

Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
15	Designed Protein AYE	[U-13C; U-15N]	1 mM
16	phosphate buffer		50 mM
17	KCl		100 mM
18	H2O		90 %
19	D2O		10 %

4 3D 13C-filtered NOESY

Instrument

Model Varian INOVA (600 MHz)

Sample #1

Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Concentration
1	Designed Protein AYE	1 mM
2	phosphate buffer	50 mM
3	KCl	100 mM
4	H2O	90 %
5	D2O	10 %

Sample #2

Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Concentration
6	Designed Protein AYE	1 mM
7	phosphate buffer	50 mM
8	KCl	100 mM
9	D2O	100 %

Sample #3

Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
10	Designed Protein AYE	[U-15N]	1 mM
11	phosphate buffer		50 mM
12	KCl		100 mM
13	H2O		90 %
14	D2O		10 %

Sample #4

Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
15	Designed Protein AYE	[U-13C; U-15N]	1 mM
16	phosphate buffer		50 mM
17	KCl		100 mM
18	H2O		90 %
19	D2O		10 %

nullKeywords designed protein, procarboxypeptidase

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Found 1 Document (1.761 seconds)

BMRB: 7102

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Designed Protein AYE, : 1 : 1 : 14 entities Detail

Experiments performed 4 experiments Detail

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Sample #3

Sample #4

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