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BMRB: 16072

2KCD

Solution NMR structure of SSP0047 from Staphylococcus saprophyticus. Northeast Structural Genomics Consortium Target SyR6.

Authors

Ramelot, T.A., Ding, K., Chen, C.X., Jiang, M., Ciccosanti, C., Xiao, R., Liu, J., Baran, M.C., Swapna, G., Acton, T.B., Rost, B., Montelione, G.T., Kennedy, M.A.

Assembly

SSP0047

Entity

1. SSP0047 (polymer, Thiol state: all free), 120 monomers, 14381.12 Da Detail

MTLELQLKHY ITNLFNLPRD EKWECESIEE VADDILPDQY VRLGPLSNKI LQTNTYYSDT LHKSNIYPFI LYYQKQLIAI GFIDENHDMD FLYLHNTVMP LLDQRYLLTG GQLEHHHHHH

Formula weight

14381.12 Da

Source organism

Staphylococcus saprophyticus

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 94.2 %, Completeness: 91.3 %, Completeness (bb): 92.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	91.3 % (1357 of 1486)	91.0 % (701 of 770)	91.3 % (535 of 586)	93.1 % (121 of 130)
Backbone	92.3 % (655 of 710)	92.1 % (220 of 239)	92.1 % (328 of 356)	93.0 % (107 of 115)
Sidechain	90.9 % (811 of 892)	90.6 % (481 of 531)	91.3 % (316 of 346)	93.3 % (14 of 15)
Aromatic	75.0 % (123 of 164)	75.6 % (62 of 82)	74.1 % (60 of 81)	100.0 % (1 of 1)
Methyl	99.3 % (141 of 142)	98.6 % (70 of 71)	100.0 % (71 of 71)

1. SSP0047

MTLELQLKHY ITNLFNLPRD EKWECESIEE VADDILPDQY VRLGPLSNKI LQTNTYYSDT LHKSNIYPFI LYYQKQLIAI GFIDENHDMD FLYLHNTVMP LLDQRYLLTG GQLEHHHHHH

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±0.5) K, pH 6.5 (±0.1), Details slow precipitator

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.3 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 273 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	MES	natural abundance	20 (±1.0) mM
10	sodium chloride	natural abundance	100 (±5.0) mM
11	calcium chloride	natural abundance	5 (±0.25) mM
12	DTT	natural abundance	10 (±0.5) mM
13	sodium azide	natural abundance	0.02 (±0.001) %
14	protein	[U-100% 13C; U-100% 15N]	0.3 (±0.05) mM
15	D2O	natural abundance	100 %

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±0.5) K, pH 6.5 (±0.1), Details slow precipitator

#	Name	Isotope labeling	Concentration
16	MES	natural abundance	20 (±1.0) mM
17	sodium chloride	natural abundance	100 (±10.0) mM
18	calcium chloride	natural abundance	5 (±0.25) mM
19	DTT	natural abundance	10 (±0.5) mM
20	sodium azide	natural abundance	0.02 (±0.001) %
21	protein	[U-5% 13C; U-100% 15N]	0.3 (±0.05) mM
22	H2O	natural abundance	95 %
23	D2O	natural abundance	5 %

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: 0.14 ppm, Outliers: 1 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: 0.14 ppm, Outliers: 1 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: 2 Detail

LACS Plot; CO

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: 0.82 ppm, Outliers: 2 Detail

Protein Blocks Logo

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

Release date

2009-02-16

Citation

Solution NMR structure of SSP0047 from Staphylococcus saprophyticus. Northeast Structural Genomics Consortium Target SyR6
Ramelot, T.A., Ding, K., Chen, C.X., Jiang, M., Ciccosanti, C., Xiao, R., Liu, J., Baran, M.C., Swapna, G., Acton, T.B., Rost, B., Montelione, G.T., Kennedy, M.A.
Not known

Related entities 1. SSP0047, : 1 : 5 entities Detail

Experiments performed 19 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±0.5) K, pH 6.5 (±0.1), Details slow precipitator

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.3 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

2 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±0.5) K, pH 6.5 (±0.1), Details slow precipitator

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.3 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

3 3D 1H-15N NOESY

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±0.5) K, pH 6.5 (±0.1), Details slow precipitator

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.3 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

4 3D 1H-13C NOESY

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±0.5) K, pH 6.5 (±0.1), Details slow precipitator

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.3 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

5 4D 1H-13C NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	MES	natural abundance	20 (±1.0) mM
10	sodium chloride	natural abundance	100 (±5.0) mM
11	calcium chloride	natural abundance	5 (±0.25) mM
12	DTT	natural abundance	10 (±0.5) mM
13	sodium azide	natural abundance	0.02 (±0.001) %
14	protein	[U-100% 13C; U-100% 15N]	0.3 (±0.05) mM
15	D2O	natural abundance	100 %

6 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±0.5) K, pH 6.5 (±0.1), Details slow precipitator

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.3 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

7 3D 1H-13C NOESY

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	MES	natural abundance	20 (±1.0) mM
10	sodium chloride	natural abundance	100 (±5.0) mM
11	calcium chloride	natural abundance	5 (±0.25) mM
12	DTT	natural abundance	10 (±0.5) mM
13	sodium azide	natural abundance	0.02 (±0.001) %
14	protein	[U-100% 13C; U-100% 15N]	0.3 (±0.05) mM
15	D2O	natural abundance	100 %

8 3D HNCA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±0.5) K, pH 6.5 (±0.1), Details slow precipitator

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.3 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

9 3D HN(CO)CA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±0.5) K, pH 6.5 (±0.1), Details slow precipitator

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.3 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

10 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±0.5) K, pH 6.5 (±0.1), Details slow precipitator

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.3 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

11 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±0.5) K, pH 6.5 (±0.1), Details slow precipitator

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.3 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

12 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±0.5) K, pH 6.5 (±0.1), Details slow precipitator

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.3 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

13 3D HBHA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±0.5) K, pH 6.5 (±0.1), Details slow precipitator

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.3 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

14 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±0.5) K, pH 6.5 (±0.1), Details slow precipitator

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.3 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

15 3D HCCH-COSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±0.5) K, pH 6.5 (±0.1), Details slow precipitator

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.3 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

16 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	MES	natural abundance	20 (±1.0) mM
10	sodium chloride	natural abundance	100 (±5.0) mM
11	calcium chloride	natural abundance	5 (±0.25) mM
12	DTT	natural abundance	10 (±0.5) mM
13	sodium azide	natural abundance	0.02 (±0.001) %
14	protein	[U-100% 13C; U-100% 15N]	0.3 (±0.05) mM
15	D2O	natural abundance	100 %

17 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	MES	natural abundance	20 (±1.0) mM
10	sodium chloride	natural abundance	100 (±5.0) mM
11	calcium chloride	natural abundance	5 (±0.25) mM
12	DTT	natural abundance	10 (±0.5) mM
13	sodium azide	natural abundance	0.02 (±0.001) %
14	protein	[U-100% 13C; U-100% 15N]	0.3 (±0.05) mM
15	D2O	natural abundance	100 %

18 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±0.5) K, pH 6.5 (±0.1), Details slow precipitator

#	Name	Isotope labeling	Concentration
16	MES	natural abundance	20 (±1.0) mM
17	sodium chloride	natural abundance	100 (±10.0) mM
18	calcium chloride	natural abundance	5 (±0.25) mM
19	DTT	natural abundance	10 (±0.5) mM
20	sodium azide	natural abundance	0.02 (±0.001) %
21	protein	[U-5% 13C; U-100% 15N]	0.3 (±0.05) mM
22	H2O	natural abundance	95 %
23	D2O	natural abundance	5 %

19 3D CBCACOCAHA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	MES	natural abundance	20 (±1.0) mM
10	sodium chloride	natural abundance	100 (±5.0) mM
11	calcium chloride	natural abundance	5 (±0.25) mM
12	DTT	natural abundance	10 (±0.5) mM
13	sodium azide	natural abundance	0.02 (±0.001) %
14	protein	[U-100% 13C; U-100% 15N]	0.3 (±0.05) mM
15	D2O	natural abundance	100 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_16072_2kcd.nef
Input source #2: Coordindates	2kcd.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-------100
MTLELQLKHYITNLFNLPRDEKWECESIEEVADDILPDQYVRLGPLSNKILQTNTYYSDTLHKSNIYPFILYYQKQLIAIGFIDENHDMDFLYLHNTVMP
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MTLELQLKHYITNLFNLPRDEKWECESIEEVADDILPDQYVRLGPLSNKILQTNTYYSDTLHKSNIYPFILYYQKQLIAIGFIDENHDMDFLYLHNTVMP

-------110-------120
LLDQRYLLTGGQLEHHHHHH
||||||||||||||||||||
LLDQRYLLTGGQLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	120	0	0	100.0

Content subtype: combined_16072_2kcd.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1379		94.2 (chain: A, length: 120)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1606 (1)	noe	94.2 (chain: A, length: 120)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	84 (1)	hbond	49.2 (chain: A, length: 120)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	136 (136)	.	75.0 (chain: A, length: 120)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 120, Sequence coverage: 94.2%
- Total number of assignments
  - ¹H chemical shifts: 712
  - ¹³C chemical shifts: 547
  - ¹⁵N chemical shifts: 120
- Completeness of assignments
  - Entity_assemble_ID: A
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
13	ASN	CG	176.2
16	ASN	CG	178.3
39	GLN	CD	179.5
48	ASN	CG	178.0
52	GLN	CD	180.2
54	ASN	CG	178.0
65	ASN	CG	178.5
74	GLN	CD	180.3
76	GLN	CD	179.5
86	ASN	CG	177.5
104	GLN	CD	180.0
112	GLN	CD	180.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	770	712	92.5
¹³C chemical shifts	586	535	91.3
¹⁵N chemical shifts	133	120	90.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	239	223	93.3
¹³C chemical shifts	240	219	91.2
¹⁵N chemical shifts	115	106	92.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	531	489	92.1
¹³C chemical shifts	346	316	91.3
¹⁵N chemical shifts	18	14	77.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	74	73	98.6
¹³C chemical shifts	74	73	98.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	82	62	75.6
¹³C chemical shifts	81	60	74.1
¹⁵N chemical shifts	1	1	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 120, Sequence coverage: 94.2%
- Total number of restraints: 1606
- Weight of restraints: 1.0 (1606)
- Potential type of restraints: square-well-parabolic (1606)
- Range of distance target values: 2.08, 4.15 (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_4
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 120, Sequence coverage: 49.2%
  - Total number of restraints: 84
  - Weight of restraints: 1.0 (84)
  - Potential type of restraints: square-well-parabolic (84)
  - 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_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 120, Sequence coverage: 75.0%
- Total number of restraints: 136
- Total number of restraints per polymer type: 136
- Weight of restraints: 1.0 (136)
- Potential type of restraints: square-well-parabolic (136)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords alpha beta

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Found 1 Document (0.581 seconds)

BMRB: 16072

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. SSP0047, : 1 : 5 entities Detail

Experiments performed 19 experiments Detail

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NMR combined restraints 5 contents Detail