BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	66.9 % (328 of 490)	66.8 % (175 of 262)	71.1 % (128 of 180)	52.1 % (25 of 48)
Backbone	67.5 % (162 of 240)	69.1 % (56 of 81)	68.9 % (82 of 119)	60.0 % (24 of 40)
Sidechain	67.1 % (194 of 289)	65.7 % (119 of 181)	74.0 % (74 of 100)	12.5 % (1 of 8)
Aromatic	41.2 % (14 of 34)	41.2 % (7 of 17)	40.0 % (6 of 15)	50.0 % (1 of 2)
Methyl	100.0 % (30 of 30)	100.0 % (15 of 15)	100.0 % (15 of 15)

1. entity 1

TQTQEFDNEE EARKAEKELR KENRRVTVTQ ENGRWRVTWD

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Sample

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

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

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Calculated from 20 models in PDB: 5UP5, Strand ID: A Detail

Release date

2017-04-20

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. EHEE rd1 0284, : 1 : 6 entities Detail

Experiments performed 8 experiments Detail

1 3D 1H-15N NOESY

Instrument

Bruker AvanceII - 800 MHz

Sample

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

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

2 3D 1H-13C NOESY

Instrument

Bruker AvanceII - 800 MHz

Sample

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

3 3D HNCO

Instrument

Bruker AvanceIII - 600 MHz

Sample

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

4 3D HNCA

Instrument

Bruker AvanceIII - 600 MHz

Sample

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

5 3D CBCA(CO)NH

Instrument

Bruker AvanceIII - 600 MHz

Sample

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

6 2D 1H-13C HSQC

Instrument

Bruker AvanceII - 800 MHz

Sample

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

7 2D 1H-15N HSQC

Instrument

Bruker AvanceII - 800 MHz

Sample

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

8 3D HBHA(CO)NH

Instrument

Bruker AvanceIII - 600 MHz

Sample

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

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_30242_5up5.nef
Input source #2: Coordindates	5up5.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
TQTQEFDNEEEARKAEKELRKENRRVTVTQENGRWRVTWD
||||||||||||||||||||||||||||||||||||||||
TQTQEFDNEEEARKAEKELRKENRRVTVTQENGRWRVTWD

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	40	0	0	100.0

Content subtype: combined_30242_5up5.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	325		77.5 (chain: A, length: 40)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	381 (1)	noe	72.5 (chain: A, length: 40)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 40, Sequence coverage: 77.5%
- Total number of assignments
  - ¹H chemical shifts: 174
  - ¹³C chemical shifts: 127
  - ¹⁵N chemical shifts: 24
- 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	262	174	66.4
¹³C chemical shifts	180	127	70.6
¹⁵N chemical shifts	54	24	44.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	81	55	67.9
¹³C chemical shifts	80	53	66.2
¹⁵N chemical shifts	40	23	57.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	181	119	65.7
¹³C chemical shifts	100	74	74.0
¹⁵N chemical shifts	14	1	7.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	15	15	100.0
¹³C chemical shifts	15	15	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	17	7	41.2
¹³C chemical shifts	15	6	40.0
¹⁵N chemical shifts	2	1	50.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 40, Sequence coverage: 72.5%
- Total number of restraints: 381
- Weight of restraints: 1.0 (381)
- Potential type of restraints: square-well-parabolic (381)
- 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 de novo design, mini protein

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Found 1 Document (0.617 seconds)

BMRB: 30242

Sample

Related entities 1. EHEE rd1 0284, : 1 : 6 entities Detail

Experiments performed 8 experiments Detail

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NMR combined restraints 3 contents Detail