BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	87.7 % (462 of 527)	87.4 % (249 of 285)	87.2 % (171 of 196)	91.3 % (42 of 46)
Backbone	93.8 % (240 of 256)	95.4 % (83 of 87)	92.9 % (118 of 127)	92.9 % (39 of 42)
Sidechain	84.0 % (262 of 312)	83.8 % (166 of 198)	84.5 % (93 of 110)	75.0 % (3 of 4)
Aromatic	0.0 % (0 of 22)	0.0 % (0 of 11)	0.0 % (0 of 10)	0.0 % (0 of 1)
Methyl	100.0 % (38 of 38)	100.0 % (19 of 19)	100.0 % (19 of 19)

1. entity 1

RKWEEIAERL REEFNINPEE AREAVEKAGG NEEEARRIVK KRL

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 Pa, Temperature 298 K, pH 7.4, Details 150 mM unlabeled sodium chloride, 400 uM [U-13C; U-15N] protein, 50 mM unlabeled sodium phosphate, 95% H2O/5% D2O.

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	400 (±200.0) uM
2	sodium chloride	unlabeled	150 mM
3	sodium phosphate	unlabeled	50 mM

Protein Blocks Logo

Calculated from 20 models in PDB: 5UOI, Strand ID: A Detail

Release date

2017-04-23

Citation

Global analysis of protein folding using massively parallel design, synthesis, and testing
Rocklin, G.J., Chidyausiku, T.M., Goreshnik, I., Ford, A., Houliston, S., Lemak, A., Carter, L., Ravichandran, R., Mulligan, V.K., Chevalier, A., Arrowsmith, C.H., Baker, D.
Science (2017), 357, 168-175, PubMed 28706065 , DOI 10.1126/science.aan0693 , Abstract

Related entities 1. HHH rd1 0142, : 1 : 17 entities Detail

Experiments performed 6 experiments Detail

1 3D 15N NOESY

Instrument

Bruker Avance II - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 Pa, Temperature 298 K, pH 7.4, Details 150 mM unlabeled sodium chloride, 400 uM [U-13C; U-15N] protein, 50 mM unlabeled sodium phosphate, 95% H2O/5% D2O.

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	400 (±200.0) uM
2	sodium chloride	unlabeled	150 mM
3	sodium phosphate	unlabeled	50 mM

2 3D HNCA

Instrument

Bruker Avance III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	400 (±200.0) uM
2	sodium chloride	unlabeled	150 mM
3	sodium phosphate	unlabeled	50 mM

3 3D HNCO

Instrument

Bruker Avance III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	400 (±200.0) uM
2	sodium chloride	unlabeled	150 mM
3	sodium phosphate	unlabeled	50 mM

4 3D CBCA(CO)NH

Instrument

Bruker Avance III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	400 (±200.0) uM
2	sodium chloride	unlabeled	150 mM
3	sodium phosphate	unlabeled	50 mM

5 3D HBHA(CO)NH

Instrument

Bruker Avance III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	400 (±200.0) uM
2	sodium chloride	unlabeled	150 mM
3	sodium phosphate	unlabeled	50 mM

6 3D 13C NOESY (aromatic and aliphatic)

Instrument

Bruker Avance II - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	400 (±200.0) uM
2	sodium chloride	unlabeled	150 mM
3	sodium phosphate	unlabeled	50 mM

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_30240_5uoi.nef
Input source #2: Coordindates	5uoi.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---
RKWEEIAERLREEFNINPEEAREAVEKAGGNEEEARRIVKKRL
|||||||||||||||||||||||||||||||||||||||||||
RKWEEIAERLREEFNINPEEAREAVEKAGGNEEEARRIVKKRL

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	43	0	0	100.0

Content subtype: combined_30240_5uoi.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	450		95.3 (chain: A, length: 43)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	588 (1)	noe	95.3 (chain: A, length: 43)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 43, Sequence coverage: 95.3%
- Total number of assignments
  - ¹H chemical shifts: 242
  - ¹³C chemical shifts: 168
  - ¹⁵N chemical shifts: 40
- Completeness of assignments
  - Entity_assemble_ID: A
- Peptide bond of PRO
- 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	285	242	84.9
¹³C chemical shifts	196	168	85.7
¹⁵N chemical shifts	53	40	75.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	87	80	92.0
¹³C chemical shifts	86	77	89.5
¹⁵N chemical shifts	42	37	88.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	198	162	81.8
¹³C chemical shifts	110	91	82.7
¹⁵N chemical shifts	11	3	27.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	19	19	100.0
¹³C chemical shifts	19	19	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	11	0	0.0
¹³C chemical shifts	10	0	0.0
¹⁵N chemical shifts	1	0	0.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 43, Sequence coverage: 95.3%
- Total number of restraints: 588
- Weight of restraints: 1.0 (588)
- Potential type of restraints: square-well-parabolic (588)
- Range of distance target values: 2.65, 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

Keywords all-alpha, de novo design, helix-helix-helix, mini protein

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Found 1 Document (0.549 seconds)

BMRB: 30240

Sample

Related entities 1. HHH rd1 0142, : 1 : 17 entities Detail

Experiments performed 6 experiments Detail

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NMR combined restraints 3 contents Detail