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BMRB: 16312

2KJ5

Solution NMR structure of a domain from a putative phage integrase protein Nmul_A0064 from Nitrosospira multiformis, Northeast Structural Genomics Consortium Target NmR46C.

Authors

Mills, J.L., Eletsky, A., Ghosh, A., Wang, D., Lee, H., Ciccosanti, C., Jiang, M., Nair, R., Rost, B., Swapna, G., Acton, T.B., Xiao, R., Everett, J.K., Prestegard, J.H., Montelione, G.T., Szyperski, T.

Assembly

mul A0064N

Entity

1. mul A0064N (polymer, Thiol state: not present), 116 monomers, 13371.22 Da Detail

MAEKNAYTVA QLADEYFERM IAGRWKHPNI VRSRIEKDIK PAIGSLKVED VKPRHIDDVL KAVMKRGAPS IANDTLRWLK RMFNYAIKRH IIEYNPAAAF DPGDAGGKLE HHHHHH

Formula weight

13371.22 Da

Source organism

Nitrosospira multiformis

Exptl. method

solution NMR

Refine. method

molecular dynamics, simulated annealing

Data set

assigned_chemical_shifts, RDCs, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 89.2 %, Completeness (bb): 85.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	89.2 % (1238 of 1388)	96.7 % (704 of 728)	76.9 % (417 of 542)	99.2 % (117 of 118)
Backbone	85.7 % (586 of 684)	99.1 % (230 of 232)	72.2 % (247 of 342)	99.1 % (109 of 110)
Sidechain	93.5 % (761 of 814)	95.6 % (474 of 496)	90.0 % (279 of 310)	100.0 % (8 of 8)
Aromatic	63.1 % (77 of 122)	73.8 % (45 of 61)	50.8 % (30 of 59)	100.0 % (2 of 2)
Methyl	100.0 % (120 of 120)	100.0 % (60 of 60)	100.0 % (60 of 60)

1. NmR46C

MAEKNAYTVA QLADEYFERM IAGRWKHPNI VRSRIEKDIK PAIGSLKVED VKPRHIDDVL KAVMKRGAPS IANDTLRWLK RMFNYAIKRH IIEYNPAAAF DPGDAGGKLE HHHHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	NmR46C	[U-98% 13C; U-98% 15N]	1.2 mM
2	D2O	natural abundance	10 %
3	H2O	natural abundance	90 %
4	MES	natural abundance	20 mM
5	sodium chloride	natural abundance	200 mM
6	calcium chloride	natural abundance	5 mM
7	DTT	natural abundance	10 mM
8	DSS	natural abundance	50 uM
9	protease inhibitors	natural abundance	1x v/v
10	sodium azide	natural abundance	0.02 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
11	NmR46C	[U-5% 13C; U-98% 15N]	1.2 mM
12	D2O	natural abundance	10 %
13	H2O	natural abundance	90 %
14	MES	natural abundance	20 mM
15	sodium chloride	natural abundance	200 mM
16	calcium chloride	natural abundance	5 mM
17	DTT	natural abundance	10 mM
18	DSS	natural abundance	50 uM
19	protease inhibitors	natural abundance	1x v/v
20	sodium azide	natural abundance	0.02 %

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details aligned sample for RDC measurements; uses PEG/hexanol

#	Name	Isotope labeling	Concentration
21	NmR46C	[U-5% 13C; U-98% 15N]	1.2 mM
22	D2O	natural abundance	10 %
23	H2O	natural abundance	90 %
24	MES	natural abundance	20 mM
25	sodium chloride	natural abundance	200 mM
26	calcium chloride	natural abundance	5 mM
27	DTT	natural abundance	10 mM
28	DSS	natural abundance	50 uM
29	protease inhibitors	natural abundance	1x v/v
30	sodium azide	natural abundance	0.02 %

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	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.0 ppm, Outliers: 4 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	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.0 ppm, Outliers: 4 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	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.02 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2KJ5, Strand ID: A Detail

RDC

72 RDC values in 1 lists
Field strength (¹H) 600 MHz, Pressure 1 atm, Temperature 298 K, pH 6.5 Detail

Release date

2009-06-10

Citation

Solution NMR structure of a domain from a putative phage integrase protein Nmul_A0064 from Nitrosospira multiformis, Northeast Structural Genomics Consortium Target NmR46C
Mills, J.L.
Not known

Related entities 1. mul A0064N, : 1 : 4 entities Detail

Experiments performed 12 experiments Detail

1 2D 1H-15N HSQC