BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	30.2 % (422 of 1399)	31.1 % (224 of 720)	16.9 % (94 of 555)	83.9 % (104 of 124)
Backbone	45.6 % (332 of 728)	64.1 % (159 of 248)	19.1 % (69 of 362)	88.1 % (104 of 118)
Sidechain	14.4 % (113 of 787)	14.2 % (67 of 472)	14.9 % (46 of 309)	0.0 % (0 of 6)
Aromatic	29.2 % (21 of 72)	47.2 % (17 of 36)	11.1 % (4 of 36)
Methyl	28.2 % (48 of 170)	28.2 % (24 of 85)	28.2 % (24 of 85)

1. entity 1

GSHMTERRLR VLVVEDESMI AMLIEDTLCE LGHEVAATAS RMQEALDIAR KGQFDIAIID VNLDGEPSYP VADILAERNV PFIFATGYGS KGLDTRYSNI PLLTKPFLDS ELEAVLVQIS KEV

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	CALCIUM ION	natural abundance	1.5 mM
2	BERYLLIUM TRIFLUORIDE ION	natural abundance	36 mM
3	entity_1	[U-100% 15N]	0.5 mM
4	DTT	natural abundance	1 mM
5	sodium azide	natural abundance	0.02 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0

#	Name	Isotope labeling	Concentration
6	CALCIUM ION	natural abundance	1.5 mM
7	BERYLLIUM TRIFLUORIDE ION	natural abundance	36 mM
8	entity_1	[U-100% 13C; U-100% 15N]	0.5 mM
9	DTT	natural abundance	1 mM
10	sodium azide	natural abundance	0.02 %

Protein Blocks Logo

Calculated from 26 models in PDB: 2M98, Strand ID: A Detail

Release date

2014-01-26

Citation

NMR structure of the HWE kinase associated response regulator Sma0114 in its activated state
Sheftic, S.R., Gage, D.J., Alexandrescu, A.T.
Biochemistry (2014), 53, 311-322, PubMed 24364624 , DOI 10.1021/bi401497h , Abstract

Related entities 1. BeF3 Activated Sma0114, entity 1, : 1 : 1 : 126 entities Detail

Experiments performed 8 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	CALCIUM ION	natural abundance	1.5 mM
2	BERYLLIUM TRIFLUORIDE ION	natural abundance	36 mM
3	entity_1	[U-100% 15N]	0.5 mM
4	DTT	natural abundance	1 mM
5	sodium azide	natural abundance	0.02 %

2 2D 1H-1H NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	CALCIUM ION	natural abundance	1.5 mM
2	BERYLLIUM TRIFLUORIDE ION	natural abundance	36 mM
3	entity_1	[U-100% 15N]	0.5 mM
4	DTT	natural abundance	1 mM
5	sodium azide	natural abundance	0.02 %

3 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0

#	Name	Isotope labeling	Concentration
6	CALCIUM ION	natural abundance	1.5 mM
7	BERYLLIUM TRIFLUORIDE ION	natural abundance	36 mM
8	entity_1	[U-100% 13C; U-100% 15N]	0.5 mM
9	DTT	natural abundance	1 mM
10	sodium azide	natural abundance	0.02 %

4 3D 1H-15N NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0

#	Name	Isotope labeling	Concentration
6	CALCIUM ION	natural abundance	1.5 mM
7	BERYLLIUM TRIFLUORIDE ION	natural abundance	36 mM
8	entity_1	[U-100% 13C; U-100% 15N]	0.5 mM
9	DTT	natural abundance	1 mM
10	sodium azide	natural abundance	0.02 %

5 2D 1H-1H NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	CALCIUM ION	natural abundance	1.5 mM
2	BERYLLIUM TRIFLUORIDE ION	natural abundance	36 mM
3	entity_1	[U-100% 15N]	0.5 mM
4	DTT	natural abundance	1 mM
5	sodium azide	natural abundance	0.02 %

6 3D 1H-13C NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0

#	Name	Isotope labeling	Concentration
6	CALCIUM ION	natural abundance	1.5 mM
7	BERYLLIUM TRIFLUORIDE ION	natural abundance	36 mM
8	entity_1	[U-100% 13C; U-100% 15N]	0.5 mM
9	DTT	natural abundance	1 mM
10	sodium azide	natural abundance	0.02 %

7 2D DQF-COSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	CALCIUM ION	natural abundance	1.5 mM
2	BERYLLIUM TRIFLUORIDE ION	natural abundance	36 mM
3	entity_1	[U-100% 15N]	0.5 mM
4	DTT	natural abundance	1 mM
5	sodium azide	natural abundance	0.02 %

8 2D 1H-1H TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	CALCIUM ION	natural abundance	1.5 mM
2	BERYLLIUM TRIFLUORIDE ION	natural abundance	36 mM
3	entity_1	[U-100% 15N]	0.5 mM
4	DTT	natural abundance	1 mM
5	sodium azide	natural abundance	0.02 %

NMR combined restraints 6 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_19286_2m98.nef
Input source #2: Coordindates	2m98.cif
Diamagnetism of the molecular assembly	False (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	True (see coodinates for details)
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)

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:60:ASP:OD1	3:1:BEF:BE	unknown	unknown	n/a
1:15:GLU:OE1	2:1:CA:CA	unknown	unknown	n/a
1:16:ASP:OD1	2:1:CA:CA	unknown	unknown	n/a
1:17:GLU:OE1	2:1:CA:CA	unknown	unknown	n/a
1:17:GLU:OE2	2:1:CA:CA	unknown	unknown	n/a
1:16:ASP:OD2	2:1:CA:CA	unknown	unknown	n/a
1:15:GLU:OE2	2:1:CA:CA	unknown	unknown	n/a
1:60:ASP:OD2	3:1:BEF:BE	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
B	1	BEF	BERYLLIUM TRIFLUORIDE ION	None
C	1	CA	CALCIUM ION	None

Sequence alignments

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

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

-------110-------120---
PLLTKPFLDSELEAVLVQISKEV
|||||||||||||||||||||||
PLLTKPFLDSELEAVLVQISKEV

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	123	0	0	100.0

Content subtype: combined_19286_2m98.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	8		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	387		89.4 (chain: A, length: 123)
1	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	2313 (1)	noe	95.9 (chain: A, length: 123)
2	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	62 (1)	hbond	40.7 (chain: A, length: 123)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_5	Warning	13 (13)	.	10.6 (chain: A, length: 123)
2	Dihedral angle restraints	CNS/XPLOR_dihedral_6	OK	133 (133)	.	77.2 (chain: A, length: 123)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 123, Sequence coverage: 89.4%
- Total number of assignments
  - ¹H chemical shifts: 213
  - ¹⁵N chemical shifts: 103
  - ¹³C chemical shifts: 71
- Completeness of assignments
  - Entity_assemble_ID: A
- 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	720	206	28.6
¹⁵N chemical shifts	131	103	78.6
¹³C chemical shifts	555	71	12.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	248	154	62.1
¹⁵N chemical shifts	118	103	87.3
¹³C chemical shifts	246	36	14.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	472	52	11.0
¹⁵N chemical shifts	13	0	0.0
¹³C chemical shifts	309	35	11.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	89	22	24.7
¹³C chemical shifts	89	21	23.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	36	15	41.7
¹³C chemical shifts	36	0	0.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_4
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 123, Sequence coverage: 95.9%
- Total number of restraints: 2303
- Weight of restraints: 1.0 (2303)
- Potential type of restraints: square-well-parabolic (2303)
- Range of distance target values: 2.3, 5.65 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
    None
  - Chain_ID: C
    None
- 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: 123, Sequence coverage: 40.7%
  - Total number of restraints: 62
  - Weight of restraints: 1.0 (62)
  - Potential type of restraints: square-well-parabolic (62)
  - Range of distance target values: 2.0, 3.0 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
      None
    - Chain_ID: C
      None
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_5
- Status: Warning
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 123, Sequence coverage: 10.6%
- Total number of restraints: 13
- Total number of restraints per polymer type: 13
- Weight of restraints: 1.0 (13)
- Potential type of restraints: square-well-parabolic (13)
- Dihedral angle restraints per residue
- Saveframe: CNS/XPLOR_dihedral_6
  - Status: OK
  - Experiment type: .
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 123, Sequence coverage: 77.2%
  - Total number of restraints: 133
  - Total number of restraints per polymer type: 133
  - Weight of restraints: 1.0 (133)
  - Potential type of restraints: square-well-parabolic (133)
  - Plot of Phi-Psi angle restraints
  - Dihedral angle restraints per residue
    - Chain_ID: A

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Found 1 Document (0.772 seconds)

BMRB: 19286

Sample #1

Sample #2

Related entities 1. BeF3 Activated Sma0114, entity 1, : 1 : 1 : 126 entities Detail

Experiments performed 8 experiments Detail

Instrument

Sample

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Sample

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NMR combined restraints 6 contents Detail