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Found 1 Document (1.706 seconds)

BMRB: 7401

2P6J

Full-sequence computational design and solution structure of a thermostable protein variant

Authors

Shah, P.S., Hom, G.K., Ross, S.A., Lassila, J.K., Crowhurst, K.A., Mayo, S.L.

Assembly

designed engrailed homeodomain variant UVF

Entity

1. designed engrailed homeodomain variant UVF (polymer, Thiol state: not present), 52 monomers, 6593.308 Da Detail

MKQWSENVEE KLKEFVKRHQ RITQEELHQY AQRLGLNEEA IRQFFEEFEQ RK

Formula weight

6593.308 Da

Exptl. method

solution NMR

Refine. method

simulated annealing, distance geometry

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 100.0 %, Completeness: 90.4 %, Completeness (bb): 86.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	90.4 % (623 of 689)	82.5 % (306 of 371)	100.0 % (256 of 256)	98.4 % (61 of 62)
Backbone	86.5 % (270 of 312)	61.0 % (64 of 105)	100.0 % (155 of 155)	98.1 % (51 of 52)
Sidechain	94.4 % (404 of 428)	91.0 % (242 of 266)	100.0 % (152 of 152)	100.0 % (10 of 10)
Aromatic	98.5 % (67 of 68)	97.1 % (33 of 34)	100.0 % (33 of 33)	100.0 % (1 of 1)
Methyl	100.0 % (38 of 38)	100.0 % (19 of 19)	100.0 % (19 of 19)

1. designed engrailed homeodomain variant UVF

MKQWSENVEE KLKEFVKRHQ RITQEELHQY AQRLGLNEEA IRQFFEEFEQ RK

Show sample condition

Sample #1

Solvent system 95% H2O, 5% D2O, Pressure 1 atm, Temperature 293 K, pH 5.5, Details Uniform (random) labeling with 13C, 15N: U-13C, U-15N, 95% H2O, 5% D2O

#	Name	Isotope labeling	Concentration
1	designed engrailed homeodomain variant UVF	[U-13C; U-15N]	1.0 mM
2	sodium phosphate	natural abundance	50 mM
3	H2O	natural abundance	95 %
4	D2O		5 %

Sample #2

Solvent system 95% H2O, 5% D2O, Pressure 1 atm, Temperature 293 K, pH 5.5, Details Uniform (random) labeling with 15N: U-15N, 95% H2O, 5% D2O

#	Name	Isotope labeling	Concentration
5	designed engrailed homeodomain variant UVF	[U-15N]	1.0 mM
6	sodium phosphate	natural abundance	50 mM
7	H2O	natural abundance	95 %
8	D2O		5 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 5.5, Details Uniform (random) labeling with 13C, 15N: U-13C, U-15N, 100% D2O

#	Name	Isotope labeling	Concentration
9	designed engrailed homeodomain variant UVF	[U-13C; U-15N]	1.0 mM
10	sodium phosphate	natural abundance	50 mM
11	D2O		100 %

Chem. Shift Complete2

Sequence coverage: 100.0 %, Completeness: 94.9 %, Completeness (bb): 92.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	94.9 % (1308 of 1378)	90.7 % (673 of 742)	100.0 % (512 of 512)	99.2 % (123 of 124)
Backbone	92.9 % (580 of 624)	79.5 % (167 of 210)	100.0 % (310 of 310)	99.0 % (103 of 104)
Sidechain	97.0 % (830 of 856)	95.1 % (506 of 532)	100.0 % (304 of 304)	100.0 % (20 of 20)
Aromatic	99.3 % (135 of 136)	98.5 % (67 of 68)	100.0 % (66 of 66)	100.0 % (2 of 2)
Methyl	100.0 % (76 of 76)	100.0 % (38 of 38)	100.0 % (38 of 38)

1. designed engrailed homeodomain variant UVF

MKQWSENVEE KLKEFVKRHQ RITQEELHQY AQRLGLNEEA IRQFFEEFEQ RK

Show sample condition

Sample #1

Solvent system 95% H2O, 5% D2O, Pressure 1 atm, Temperature 293 K, pH 5.5, Details Uniform (random) labeling with 13C, 15N: U-13C, U-15N, 95% H2O, 5% D2O

#	Name	Isotope labeling	Concentration
1	designed engrailed homeodomain variant UVF	[U-13C; U-15N]	1.0 mM
2	sodium phosphate	natural abundance	50 mM
3	H2O	natural abundance	95 %
4	D2O		5 %

Sample #2

Solvent system 95% H2O, 5% D2O, Pressure 1 atm, Temperature 293 K, pH 5.5, Details Uniform (random) labeling with 15N: U-15N, 95% H2O, 5% D2O

#	Name	Isotope labeling	Concentration
5	designed engrailed homeodomain variant UVF	[U-15N]	1.0 mM
6	sodium phosphate	natural abundance	50 mM
7	H2O	natural abundance	95 %
8	D2O		5 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 5.5, Details Uniform (random) labeling with 13C, 15N: U-13C, U-15N, 100% D2O

#	Name	Isotope labeling	Concentration
9	designed engrailed homeodomain variant UVF	[U-13C; U-15N]	1.0 mM
10	sodium phosphate	natural abundance	50 mM
11	D2O		100 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹⁵N	H2O	protons	null	null	0.0
¹³C	H2O	protons	null	null	0.0
¹H	H2O	protons	null	null	1.0

Referencing offset: 0.17 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹⁵N	H2O	protons	null	null	0.0
¹³C	H2O	protons	null	null	0.0
¹H	H2O	protons	null	null	1.0

Referencing offset: 0.17 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹⁵N	H2O	protons	null	null	0.0
¹³C	H2O	protons	null	null	0.0
¹H	H2O	protons	null	null	1.0

Referencing offset: 0.08 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹⁵N	H2O	protons	null	null	0.0
¹³C	H2O	protons	null	null	0.0
¹H	H2O	protons	null	null	1.0

Referencing offset: 0.42 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 43 models in PDB: 2P6J, Strand ID: A Detail

Release date

2007-10-14

Citation

Full-sequence computational design and solution structure of a thermostable protein variant
Shah, P.S., Hom, G.K., Ross, S.A., Lassila, J.K., Crowhurst, K.A., Mayo, S.L.
J. Mol. Biol. (2007), 372, 1-6, PubMed 17628593 , DOI 10.1016/j.jmb.2007.06.032 , Abstract

Related entities 1. designed engrailed homeodomain variant UVF, : 1 : 15 entities Detail

Experiments performed 3 experiments Detail

nullKeywords COMPUTATIONAL PROTEIN DESIGN, DE NOVO PROTEIN, ENGRAILED HOMEODOMAIN, HELIX-TURN-HELIX, NMR

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Found 1 Document (1.706 seconds)

BMRB: 7401

Sample #1

Sample #2

Sample #3

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. designed engrailed homeodomain variant UVF, : 1 : 15 entities Detail

Experiments performed 3 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample