BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	82.4 % (621 of 754)	90.0 % (351 of 390)	70.4 % (209 of 297)	91.0 % (61 of 67)
Backbone	76.9 % (303 of 394)	91.9 % (125 of 136)	62.1 % (121 of 195)	90.5 % (57 of 63)
Sidechain	88.8 % (374 of 421)	89.0 % (226 of 254)	88.3 % (144 of 163)	100.0 % (4 of 4)
Aromatic	64.7 % (44 of 68)	64.7 % (22 of 34)	62.5 % (20 of 32)	100.0 % (2 of 2)
Methyl	100.0 % (64 of 64)	100.0 % (32 of 32)	100.0 % (32 of 32)

1. SiR90

MTIQAPETKI VDKSRVACDG GEGALGHPRV WLQIPEDTGW VECPYCDCKY VLKGSKADAL EHHHHHH

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.0mM (U-5% 13C, U-100%15N)SiR90, 10mM Tris,5mM DTT, 100mM NaCl,95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	SiR90	[5% 13C; U-100% 15N]	0.65 mM
2	Tris	natural abundance	10 mM
3	DTT	natural abundance	5 mM
4	NaCl	natural abundance	100 mM

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.0mM (U-100% 13C, U-100%15N)SiR90, 10mM Tris,5mM DTT, 100mM NaCl,95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
5	SiR90	[U-100% 13C; U-100% 15N]	0.65 mM
6	Tris	natural abundance	10 mM
7	DTT	natural abundance	5 mM
8	NaCl	natural abundance	100 mM

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.0mM (U-5% 13C, U-100%15N)SiR90, 10mM Tris,5mM DTT, 100mM NaCl,100% D2O

#	Name	Isotope labeling	Concentration
9	SiR90	[U-100% 13C; U-100% 15N]	0.65 mM
10	Tris	natural abundance	10 mM
11	DTT	natural abundance	5 mM
12	NaCl	natural abundance	100 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	protons	external	indirect	0.2514495
¹H	DSS	protons	external	direct	1.0
¹⁵N	DSS	protons	external	indirect	0.1013291

Referencing offset: -0.16 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	protons	external	indirect	0.2514495
¹H	DSS	protons	external	direct	1.0
¹⁵N	DSS	protons	external	indirect	0.1013291

Referencing offset: -0.16 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	protons	external	indirect	0.2514495
¹H	DSS	protons	external	direct	1.0
¹⁵N	DSS	protons	external	indirect	0.1013291

Referencing offset: -0.02 ppm, Outliers: 2 Detail

Protein Blocks Logo

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

Release date

2007-07-22

Citation

NMR solution Structure of Q5LLS5 from Silicibacter pomeroyi.Northeast Structural Genomics Consortium target SiR90
Swapna, G.V.T., Tejero, R., Jiang, M., Cunningham, K., Maglaqui, M., Owens, L., Liu, J., Baran, M.C., Acton, T.B., Xiao, R., Rost, B., Montelione, G.T.
Not known

Related entities 1. full length SiR90, : 1 : 10 entities Detail

Experiments performed 14 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.0mM (U-5% 13C, U-100%15N)SiR90, 10mM Tris,5mM DTT, 100mM NaCl,95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	SiR90	[5% 13C; U-100% 15N]	0.65 mM
2	Tris	natural abundance	10 mM
3	DTT	natural abundance	5 mM
4	NaCl	natural abundance	100 mM

2 2D 1H-13C HSQC

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.0mM (U-5% 13C, U-100%15N)SiR90, 10mM Tris,5mM DTT, 100mM NaCl,95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	SiR90	[5% 13C; U-100% 15N]	0.65 mM
2	Tris	natural abundance	10 mM
3	DTT	natural abundance	5 mM
4	NaCl	natural abundance	100 mM

3 2D 1H-15N HSQC

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.0mM (U-100% 13C, U-100%15N)SiR90, 10mM Tris,5mM DTT, 100mM NaCl,95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
5	SiR90	[U-100% 13C; U-100% 15N]	0.65 mM
6	Tris	natural abundance	10 mM
7	DTT	natural abundance	5 mM
8	NaCl	natural abundance	100 mM

4 2D 1H-13C HSQC (aliph)

Instrument

Varian INOVA - 600 MHz V600 equipped with Cold probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.0mM (U-100% 13C, U-100%15N)SiR90, 10mM Tris,5mM DTT, 100mM NaCl,95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
5	SiR90	[U-100% 13C; U-100% 15N]	0.65 mM
6	Tris	natural abundance	10 mM
7	DTT	natural abundance	5 mM
8	NaCl	natural abundance	100 mM

5 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz V600 equipped with Cold probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.0mM (U-100% 13C, U-100%15N)SiR90, 10mM Tris,5mM DTT, 100mM NaCl,95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
5	SiR90	[U-100% 13C; U-100% 15N]	0.65 mM
6	Tris	natural abundance	10 mM
7	DTT	natural abundance	5 mM
8	NaCl	natural abundance	100 mM

6 3D HNCACB

Instrument

Varian INOVA - 600 MHz V600 equipped with Cold probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.0mM (U-100% 13C, U-100%15N)SiR90, 10mM Tris,5mM DTT, 100mM NaCl,95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
5	SiR90	[U-100% 13C; U-100% 15N]	0.65 mM
6	Tris	natural abundance	10 mM
7	DTT	natural abundance	5 mM
8	NaCl	natural abundance	100 mM

7 3D HBHA(CO)NH

Instrument

Varian INOVA - 600 MHz V600 equipped with Cold probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.0mM (U-100% 13C, U-100%15N)SiR90, 10mM Tris,5mM DTT, 100mM NaCl,95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
5	SiR90	[U-100% 13C; U-100% 15N]	0.65 mM
6	Tris	natural abundance	10 mM
7	DTT	natural abundance	5 mM
8	NaCl	natural abundance	100 mM

8 3D HNHA

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.0mM (U-5% 13C, U-100%15N)SiR90, 10mM Tris,5mM DTT, 100mM NaCl,95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	SiR90	[5% 13C; U-100% 15N]	0.65 mM
2	Tris	natural abundance	10 mM
3	DTT	natural abundance	5 mM
4	NaCl	natural abundance	100 mM

9 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz V600 equipped with Cold probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.0mM (U-100% 13C, U-100%15N)SiR90, 10mM Tris,5mM DTT, 100mM NaCl,95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
5	SiR90	[U-100% 13C; U-100% 15N]	0.65 mM
6	Tris	natural abundance	10 mM
7	DTT	natural abundance	5 mM
8	NaCl	natural abundance	100 mM

10 3D 1H-15N NOESY

Instrument

Varian INOVA - 600 MHz V600 equipped with Cold probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.0mM (U-100% 13C, U-100%15N)SiR90, 10mM Tris,5mM DTT, 100mM NaCl,95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
5	SiR90	[U-100% 13C; U-100% 15N]	0.65 mM
6	Tris	natural abundance	10 mM
7	DTT	natural abundance	5 mM
8	NaCl	natural abundance	100 mM

11 3D 1H-13C NOESY (aliph)

Instrument

Varian INOVA - 600 MHz V600 equipped with Cold probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.0mM (U-100% 13C, U-100%15N)SiR90, 10mM Tris,5mM DTT, 100mM NaCl,95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
5	SiR90	[U-100% 13C; U-100% 15N]	0.65 mM
6	Tris	natural abundance	10 mM
7	DTT	natural abundance	5 mM
8	NaCl	natural abundance	100 mM

12 2D 1H-15N HSQC

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.0mM (U-5% 13C, U-100%15N)SiR90, 10mM Tris,5mM DTT, 100mM NaCl,100% D2O

#	Name	Isotope labeling	Concentration
9	SiR90	[U-100% 13C; U-100% 15N]	0.65 mM
10	Tris	natural abundance	10 mM
11	DTT	natural abundance	5 mM
12	NaCl	natural abundance	100 mM

13 2D 1H-13C HSQC (arom)

Instrument

Varian INOVA - 600 MHz V600 equipped with Cold probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.0mM (U-100% 13C, U-100%15N)SiR90, 10mM Tris,5mM DTT, 100mM NaCl,95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
5	SiR90	[U-100% 13C; U-100% 15N]	0.65 mM
6	Tris	natural abundance	10 mM
7	DTT	natural abundance	5 mM
8	NaCl	natural abundance	100 mM

14 3D 1H-13C NOESY (arom)

Instrument

Varian INOVA - 600 MHz V600 equipped with Cold probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.0mM (U-100% 13C, U-100%15N)SiR90, 10mM Tris,5mM DTT, 100mM NaCl,95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
5	SiR90	[U-100% 13C; U-100% 15N]	0.65 mM
6	Tris	natural abundance	10 mM
7	DTT	natural abundance	5 mM
8	NaCl	natural abundance	100 mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_15341_2jrr.nef
Input source #2: Coordindates	2jrr.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-------
MTIQAPETKIVDKSRVACDGGEGALGHPRVWLQIPEDTGWVECPYCDCKYVLKGSKADALEHHHHHH
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MTIQAPETKIVDKSRVACDGGEGALGHPRVWLQIPEDTGWVECPYCDCKYVLKGSKADALEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	67	0	0	100.0

Content subtype: combined_15341_2jrr.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	619		92.5 (chain: A, length: 67)
1	Distance restraints	CNS/XPLOR_distance_constraints_7	Warning	1363 (1)	noe	92.5 (chain: A, length: 67)
2	Distance restraints	CNS/XPLOR_distance_constraints_5	Warning	26 (1)	hbond	26.9 (chain: A, length: 67)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	52 (52)	.	64.2 (chain: A, length: 67)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 67, Sequence coverage: 92.5%
- Total number of assignments
  - ¹H chemical shifts: 351
  - ¹³C chemical shifts: 206
  - ¹⁵N chemical shifts: 62
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	390	351	90.0
¹³C chemical shifts	297	206	69.4
¹⁵N chemical shifts	69	62	89.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	136	125	91.9
¹³C chemical shifts	134	62	46.3
¹⁵N chemical shifts	63	57	90.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	254	226	89.0
¹³C chemical shifts	163	144	88.3
¹⁵N chemical shifts	6	5	83.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	33	32	97.0
¹³C chemical shifts	33	32	97.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	34	22	64.7
¹³C chemical shifts	32	20	62.5
¹⁵N chemical shifts	2	2	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_7
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 67, Sequence coverage: 92.5%
- Total number of restraints: 1363
- Weight of restraints: 1.0 (1363)
- Potential type of restraints: square-well-parabolic (1363)
- Range of distance target values: 2.35, 5.6 (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_5
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 67, Sequence coverage: 26.9%
  - Total number of restraints: 26
  - Weight of restraints: 1.0 (26)
  - Potential type of restraints: square-well-parabolic (26)
  - Range of distance target values: 1.9, 2.85 (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: 67, Sequence coverage: 64.2%
- Total number of restraints: 52
- Total number of restraints per polymer type: 52
- Weight of restraints: 1.0 (52)
- Potential type of restraints: square-well-parabolic (52)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

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BMRB: 15341

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. full length SiR90, : 1 : 10 entities Detail

Experiments performed 14 experiments Detail

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NMR combined restraints 5 contents Detail