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BMRB: 17022

2KZX

Solution NMR Structure of A3DHT5 from Clostridium thermocellum, Northeast Structural Genomics Consortium Target CmR116

Authors

Mills, J.L., Eletsky, A., Lee, H., Janjua, H., Ciccosanti, C., Wang, H., Rost, B., Acton, T.B., Xiao, R., Everett, J.K., Prestegard, J.G., Montelione, G.T., Szyperski, T.

Assembly

CmR116

Entity

1. CmR116 (polymer, Thiol state: not present), 131 monomers, 14823.02 Da Detail

MKDGTYYAEA DDFDESGWKD TVTIEVKNGK IVSVDWNAIN KDGGDDKDTL SRNGGYKMVE YGGAQAEWHE QAEKVEAYLV EKQDPTDIKY KDNDGHTDAI SGATIKVKKF FDLAQKALKD AEKLEHHHHH H

Formula weight

14823.02 Da

Source organism

Acetivibrio thermocellus

Exptl. method

solution NMR

Refine. method

simulated annealing, molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 95.4 %, Completeness: 91.0 %, Completeness (bb): 94.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	91.0 % (1367 of 1503)	92.2 % (718 of 779)	89.0 % (518 of 582)	92.3 % (131 of 142)
Backbone	94.1 % (738 of 784)	94.1 % (256 of 272)	94.8 % (362 of 382)	92.3 % (120 of 130)
Sidechain	88.2 % (740 of 839)	91.1 % (462 of 507)	83.4 % (267 of 320)	91.7 % (11 of 12)
Aromatic	58.2 % (85 of 146)	72.6 % (53 of 73)	41.4 % (29 of 70)	100.0 % (3 of 3)
Methyl	100.0 % (114 of 114)	100.0 % (57 of 57)	100.0 % (57 of 57)

1. CmR116

MKDGTYYAEA DDFDESGWKD TVTIEVKNGK IVSVDWNAIN KDGGDDKDTL SRNGGYKMVE YGGAQAEWHE QAEKVEAYLV EKQDPTDIKY KDNDGHTDAI SGATIKVKKF FDLAQKALKD AEKLEHHHHH H

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 0.97 mM [U-100% 13C; U-100% 15N] CmR116, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	CmR116	[U-100% 13C; U-100% 15N]	0.97 mM
2	sodium azide	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	calcium chloride	natural abundance	5 mM
5	sodium chloride	natural abundance	100 mM
6	MES	natural abundance	20 mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.0 mM [U-5% 13C; U-100% 15N] CmR116, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
9	CmR116	[U-5% 13C; U-100% 15N]	1.0 mM
10	sodium azide	natural abundance	0.02 %
11	DTT	natural abundance	10 mM
12	calcium chloride	natural abundance	5 mM
13	sodium chloride	natural abundance	100 mM
14	MES	natural abundance	20 mM
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.0 mM [U-5% 13C; U-100% 15N] CmR116, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
17	CmR116	[U-5% 13C; U-100% 15N]	1.0 mM
18	sodium azide	natural abundance	0.02 %
19	DTT	natural abundance	10 mM
20	calcium chloride	natural abundance	5 mM
21	sodium chloride	natural abundance	100 mM
22	MES	natural abundance	20 mM
23	PEG	natural abundance	4 %
24	H2O	natural abundance	90 %
25	D2O	natural abundance	10 %

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: -0.16 ppm, Outliers: 2 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: -0.16 ppm, Outliers: 2 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: -0.03 ppm, Outliers: 4 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: -0.07 ppm, Outliers: 3 Detail

Protein Blocks Logo

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

Release date

2010-08-18

Related entities 1. CmR116, : 1 : 3 entities Detail

Experiments performed 12 experiments Detail

1 2D 1H-15N HSQC