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BMRB: 18547

2LUZ

Solution NMR Structure of CalU16 from Micromonospora echinospora, Northeast Structural Genomics Consortium (NESG) Target MiR12

Authors

Ramelot, T.A., Yang, Y., Lee, H., Pederson, K., Lee, D., Kohan, E., Janjua, H., Xiao, R., Acton, T.B., Everett, J.K., Wrobel, R.L., Bingman, C.A., Singh, S., Thorson, J.S., Prestegard, J.H., Montelione, G.T., Phillips Jr, G.N., Kennedy, M.A.

Assembly

MiR12

Entity

1. MiR12 (polymer, Thiol state: all free), 192 monomers, 21347.56 Da Detail

MGHHHHHHSH MASGQATERA LGRRTIPAGE ARSIIIRQRY DAPVDEVWSA CTDPNRINRW FIEPKGDLRE GGNFALQGNA SGDILRCEPP RRLTISWVYE GKPDSEVELR LSEEGDGTLL ELEHATTSEQ MLVEVGVGWE MALDFLGMFI RGDLPGGPVP EDAAEEFEPS PEMMRISQER GEAWAALVHS GS

Formula weight

21347.56 Da

Source organism

Micromonospora echinospora

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.4 %, Completeness: 94.6 %, Completeness (bb): 94.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	94.6 % (2033 of 2150)	95.0 % (1064 of 1120)	93.5 % (782 of 836)	96.4 % (187 of 194)
Backbone	94.4 % (1065 of 1128)	94.9 % (372 of 392)	93.5 % (520 of 556)	96.1 % (173 of 180)
Sidechain	94.8 % (1132 of 1194)	95.1 % (692 of 728)	94.2 % (426 of 452)	100.0 % (14 of 14)
Aromatic	80.2 % (130 of 162)	80.2 % (65 of 81)	78.9 % (60 of 76)	100.0 % (5 of 5)
Methyl	100.0 % (182 of 182)	100.0 % (91 of 91)	100.0 % (91 of 91)

1. MiR12

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.89 mM mir12.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	mir12.006	[U-100% 13C; U-100% 15N]	0.9 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.9 mM mir12.006, 100%

#	Name	Isotope labeling	Concentration
11	mir12.006	[U-100% 13C; U-100% 15N]	0.9 mM
12	NaN3	natural abundance	0.02 %
13	DTT	natural abundance	10 mM
14	CaCL2	natural abundance	5 mM
15	NaCL	natural abundance	100 mM
16	Proteinase Inhibitors	natural abundance	1 na
17	MES pH 6.5	natural abundance	20 mM
18	D2O	natural abundance	100 %
19	DSS	natural abundance	50 uM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.9 mM mir12.011, 10% D2O

#	Name	Isotope labeling	Concentration
20	mir12.011	[U-100% 13C; U-100% 15N]	0.9 mM
21	NaN3	natural abundance	0.02 %
22	DTT	natural abundance	10 mM
23	CaCL2	natural abundance	5 mM
24	NaCL	natural abundance	100 mM
25	Proteinase Inhibitors	natural abundance	1 na
26	MES pH 6.5	natural abundance	20 mM
27	D2O	natural abundance	10 %
28	DSS	natural abundance	50 uM
29	H2O	natural abundance	90 %

Sample #4

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.9 mM mir12.008, 10% D2O

#	Name	Isotope labeling	Concentration
30	mir12.008	[U-100% 15N], 5% 13C stereo	0.9 mM
31	NaN3	natural abundance	0.02 %
32	DTT	natural abundance	10 mM
33	CaCL2	natural abundance	5 mM
34	NaCL	natural abundance	100 mM
35	Proteinase Inhibitors	natural abundance	1 na
36	MES pH 6.5	natural abundance	20 mM
37	D2O	natural abundance	10 %
38	DSS	natural abundance	50 uM
39	H2O	natural abundance	90 %

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: -0.18 ppm, Outliers: 4 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: -0.18 ppm, Outliers: 4 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: -0.1 ppm, Outliers: 5 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: 0.22 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2012-08-26

Related entities 1. MiR12, : 1 : 1 entities Detail

Experiments performed 18 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.89 mM mir12.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	mir12.006	[U-100% 13C; U-100% 15N]	0.9 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.89 mM mir12.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	mir12.006	[U-100% 13C; U-100% 15N]	0.9 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

3 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.89 mM mir12.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	mir12.006	[U-100% 13C; U-100% 15N]	0.9 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

4 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.89 mM mir12.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	mir12.006	[U-100% 13C; U-100% 15N]	0.9 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

5 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.89 mM mir12.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	mir12.006	[U-100% 13C; U-100% 15N]	0.9 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

6 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.89 mM mir12.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	mir12.006	[U-100% 13C; U-100% 15N]	0.9 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

7 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.89 mM mir12.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	mir12.006	[U-100% 13C; U-100% 15N]	0.9 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

8 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.89 mM mir12.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	mir12.006	[U-100% 13C; U-100% 15N]	0.9 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

9 3D (H)CCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.9 mM mir12.006, 100%

#	Name	Isotope labeling	Concentration
11	mir12.006	[U-100% 13C; U-100% 15N]	0.9 mM
12	NaN3	natural abundance	0.02 %
13	DTT	natural abundance	10 mM
14	CaCL2	natural abundance	5 mM
15	NaCL	natural abundance	100 mM
16	Proteinase Inhibitors	natural abundance	1 na
17	MES pH 6.5	natural abundance	20 mM
18	D2O	natural abundance	100 %
19	DSS	natural abundance	50 uM

10 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.9 mM mir12.008, 10% D2O

#	Name	Isotope labeling	Concentration
30	mir12.008	[U-100% 15N], 5% 13C stereo	0.9 mM
31	NaN3	natural abundance	0.02 %
32	DTT	natural abundance	10 mM
33	CaCL2	natural abundance	5 mM
34	NaCL	natural abundance	100 mM
35	Proteinase Inhibitors	natural abundance	1 na
36	MES pH 6.5	natural abundance	20 mM
37	D2O	natural abundance	10 %
38	DSS	natural abundance	50 uM
39	H2O	natural abundance	90 %

11 4D CC-NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.9 mM mir12.006, 100%

#	Name	Isotope labeling	Concentration
11	mir12.006	[U-100% 13C; U-100% 15N]	0.9 mM
12	NaN3	natural abundance	0.02 %
13	DTT	natural abundance	10 mM
14	CaCL2	natural abundance	5 mM
15	NaCL	natural abundance	100 mM
16	Proteinase Inhibitors	natural abundance	1 na
17	MES pH 6.5	natural abundance	20 mM
18	D2O	natural abundance	100 %
19	DSS	natural abundance	50 uM

12 3D HBHA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.89 mM mir12.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	mir12.006	[U-100% 13C; U-100% 15N]	0.9 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

13 3D HCCH-COSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.89 mM mir12.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	mir12.006	[U-100% 13C; U-100% 15N]	0.9 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

14 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.89 mM mir12.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	mir12.006	[U-100% 13C; U-100% 15N]	0.9 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

15 3D H(CCO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.89 mM mir12.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	mir12.006	[U-100% 13C; U-100% 15N]	0.9 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

16 NUS 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.9 mM mir12.011, 10% D2O

#	Name	Isotope labeling	Concentration
20	mir12.011	[U-100% 13C; U-100% 15N]	0.9 mM
21	NaN3	natural abundance	0.02 %
22	DTT	natural abundance	10 mM
23	CaCL2	natural abundance	5 mM
24	NaCL	natural abundance	100 mM
25	Proteinase Inhibitors	natural abundance	1 na
26	MES pH 6.5	natural abundance	20 mM
27	D2O	natural abundance	10 %
28	DSS	natural abundance	50 uM
29	H2O	natural abundance	90 %

17 NUS 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.9 mM mir12.011, 10% D2O

#	Name	Isotope labeling	Concentration
20	mir12.011	[U-100% 13C; U-100% 15N]	0.9 mM
21	NaN3	natural abundance	0.02 %
22	DTT	natural abundance	10 mM
23	CaCL2	natural abundance	5 mM
24	NaCL	natural abundance	100 mM
25	Proteinase Inhibitors	natural abundance	1 na
26	MES pH 6.5	natural abundance	20 mM
27	D2O	natural abundance	10 %
28	DSS	natural abundance	50 uM
29	H2O	natural abundance	90 %

18 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.89 mM mir12.006, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	mir12.006	[U-100% 13C; U-100% 15N]	0.9 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_18547_2luz.nef
Input source #2: Coordindates	2luz.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

------------------10--------20--------30--------40--------50--------60--------70--------80--------90
MGHHHHHHSHMASGQATERALGRRTIPAGEARSIIIRQRYDAPVDEVWSACTDPNRINRWFIEPKGDLREGGNFALQGNASGDILRCEPPRRLTISWVYE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MGHHHHHHSHMASGQATERALGRRTIPAGEARSIIIRQRYDAPVDEVWSACTDPNRINRWFIEPKGDLREGGNFALQGNASGDILRCEPPRRLTISWVYE
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

-------100-------110-------120-------130-------140-------150-------160-------170-------180--
GKPDSEVELRLSEEGDGTLLELEHATTSEQMLVEVGVGWEMALDFLGMFIRGDLPGGPVPEDAAEEFEPSPEMMRISQERGEAWAALVHSGS
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GKPDSEVELRLSEEGDGTLLELEHATTSEQMLVEVGVGWEMALDFLGMFIRGDLPGGPVPEDAAEEFEPSPEMMRISQERGEAWAALVHSGS
-------110-------120-------130-------140-------150-------160-------170-------180-------190--

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	192	0	0	100.0

Content subtype: combined_18547_2luz.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	2048		94.8 (chain: A, length: 192)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	3459 (1)	noe	92.7 (chain: A, length: 192)
2	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	192 (1)	hbond	60.9 (chain: A, length: 192)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	222 (222)	.	70.8 (chain: A, length: 192)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 192, Sequence coverage: 94.8%

------------------10--------20--------30--------40--------50--------60--------70--------80--------90
MGHHHHHHSHMASGQATERALGRRTIPAGEARSIIIRQRYDAPVDEVWSACTDPNRINRWFIEPKGDLREGGNFALQGNASGDILRCEPPRRLTISWVYE
          ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
..........MASGQATERALGRRTIPAGEARSIIIRQRYDAPVDEVWSACTDPNRINRWFIEPKGDLREGGNFALQGNASGDILRCEPPRRLTISWVYE

-------100-------110-------120-------130-------140-------150-------160-------170-------180--
GKPDSEVELRLSEEGDGTLLELEHATTSEQMLVEVGVGWEMALDFLGMFIRGDLPGGPVPEDAAEEFEPSPEMMRISQERGEAWAALVHSGS
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GKPDSEVELRLSEEGDGTLLELEHATTSEQMLVEVGVGWEMALDFLGMFIRGDLPGGPVPEDAAEEFEPSPEMMRISQERGEAWAALVHSGS

Total number of assignments
- ¹H chemical shifts: 1064
- ¹³C chemical shifts: 783
- ¹⁵N chemical shifts: 201

Completeness of assignments

Entity_assemble_ID: A

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
5	GLN	CD	180.1
23	SER	HG	6.18
28	GLN	CD	178.3
45	ASN	CG	177.2
48	ASN	CG	174.7
63	ASN	CG	177.5
67	GLN	CD	180.0
69	ASN	CG	177.0
108	THR	HG1	5.6
114	HIS	HE2	11.41
114	HIS	ND1	255.4
114	HIS	NE2	162.4
120	GLN	CD	180.3
168	GLN	CD	180.0

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	1120	1061	94.7
¹³C chemical shifts	836	774	92.6
¹⁵N chemical shifts	210	199	94.8

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	392	370	94.4
¹³C chemical shifts	384	349	90.9
¹⁵N chemical shifts	180	169	93.9

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	728	691	94.9
¹³C chemical shifts	452	425	94.0
¹⁵N chemical shifts	30	30	100.0

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	98	97	99.0
¹³C chemical shifts	98	97	99.0

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	81	65	80.2
¹³C chemical shifts	76	60	78.9
¹⁵N chemical shifts	5	5	100.0

Redox state of CYS
Peptide bond of PRO
Tautomeric state of HIS
Rotameric state of ILE , LEU, and VAL
Histogram of normalized assigned chemical shifts
Random coil index and derived parameters (S² and NMR RMSD)
- Chain_ID: A

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 192, Sequence coverage: 92.7%
- Total number of restraints: 3454
- Weight of restraints: 1.0 (3454)
- Potential type of restraints: square-well-parabolic (3454)
- Range of distance target values: 2.25, 3.9 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_2
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 192, Sequence coverage: 60.9%
  - Total number of restraints: 192
  - Weight of restraints: 1.0 (192)
  - Potential type of restraints: square-well-parabolic (192)
  - Range of distance target values: 2.0, 3.0 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 192, Sequence coverage: 70.8%
- Total number of restraints: 222
- Total number of restraints per polymer type: 222
- Weight of restraints: 1.0 (222)
- Potential type of restraints: square-well-parabolic (222)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Enzyme Discovery for Natural Product Biosynthesis, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG), Protein NMR, Protein Structure Initiative, PSI-Biology, Structural Genomics, Target MiR12

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BMRB: 18547

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Chemical shift reference

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Related entities 1. MiR12, : 1 : 1 entities Detail

Experiments performed 18 experiments Detail

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NMR combined restraints 5 contents Detail