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BMRB: 16562

2KPO

SOLUTION NMR STRUCTURE OF DE NOVO DESIGNED ROSSMANN 2x2 FOLD PROTEIN, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR16

Authors

Liu, G., Koga, N., Koga, R., Xiao, R., CICCOSANTI, C., Acton, T.B., Baker, D., Montelione, G.T.

Assembly

ROSSMANN 2x2 FOLD PROTEIN

Entity

1. ROSSMANN 2x2 FOLD PROTEIN (polymer, Thiol state: all free), 110 monomers, 13050.78 Da Detail

MLLYVLIISN DKKLIEEARK MAEKANLELR TVKTEDELKK YLEEFRKESQ NIKVLILVSN DEELDKAKEL AQKMEIDVRT RKVTSPDEAK RWIKEFSEEG GSLEHHHHHH

Formula weight

13050.78 Da

Exptl. method

solution NMR

Refine. method

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

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.4 %, Completeness: 95.7 %, Completeness (bb): 95.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	95.7 % (1299 of 1358)	96.1 % (690 of 718)	95.2 % (499 of 524)	94.8 % (110 of 116)
Backbone	95.3 % (627 of 658)	95.0 % (210 of 221)	95.7 % (314 of 328)	94.5 % (103 of 109)
Sidechain	96.2 % (777 of 808)	96.6 % (480 of 497)	95.4 % (290 of 304)	100.0 % (7 of 7)
Aromatic	70.8 % (51 of 72)	72.2 % (26 of 36)	68.6 % (24 of 35)	100.0 % (1 of 1)
Methyl	100.0 % (124 of 124)	100.0 % (62 of 62)	100.0 % (62 of 62)

1. 2x2

MLLYVLIISN DKKLIEEARK MAEKANLELR TVKTEDELKK YLEEFRKESQ NIKVLILVSN DEELDKAKEL AQKMEIDVRT RKVTSPDEAK RWIKEFSEEG GSLEHHHHHH

Show sample condition

Sample #1

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details NMR 6.5-200 mM NaCl

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.859 mM
2	H2O	natural abundance	93 %
3	D2O	natural abundance	7 %
4	NaCl	natural abundance	200 mM

Sample #2

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details NMR 6.5-200 mM NaCl

#	Name	Isotope labeling	Concentration
5	entity	[U-10% 13C; U-100% 15N]	0.867 mM
6	H2O	natural abundance	93 %
7	D2O	natural abundance	7 %
8	NaCl	natural abundance	200 mM

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: 0.13 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: 0.13 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: -0.05 ppm, Outliers: 1 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: 0.03 ppm, Outliers: 2 Detail

Protein Blocks Logo

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

Release date

2009-11-01

Citation

SOLUTION NMR STRUCTURE OF DENOVO DESIGNED ROSSMANN 2x2 FOLD PROTEIN, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET OR16
Liu, G., Koga, N., Baker, D., Montelione, G.
Not known

Related entities 1. ROSSMANN 2x2 FOLD PROTEIN, : 1 : 1 : 80 entities Detail

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC