BMRBj - BMREntryMaster

Found 1 Document (0.745 seconds)

BMRB: 15437

2JUA

Assignment, structure, and dynamics of de novo designed protein S836

Authors

Go, A., Kim, S., Baum, J.S., Hecht, M.H.

Assembly

S836 monomer

Entity

1. S836 monomer (polymer, Thiol state: not present), 102 monomers, 11927.23 Da Detail

MYGKLNDLLE DLQEVLKHVN QHWQGGQKNM NKVDHHLQNV IEDIHDFMQG GGSGGKLQEM MKEFQQVLDE IKQQLQGGDN SLHNVHENIK EIFHHLEELV HR

Formula weight

11927.23 Da

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, heteronucl_NOEs, heteronucl_T1_relaxation, heteronucl_T2_relaxation

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 93.2 %, Completeness (bb): 98.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	93.2 % (1155 of 1239)	93.7 % (612 of 653)	90.9 % (421 of 463)	99.2 % (122 of 123)
Backbone	98.7 % (604 of 612)	96.7 % (207 of 214)	100.0 % (296 of 296)	99.0 % (101 of 102)
Sidechain	89.4 % (643 of 719)	92.3 % (405 of 439)	83.8 % (217 of 259)	100.0 % (21 of 21)
Aromatic	38.9 % (35 of 90)	60.0 % (27 of 45)	15.9 % (7 of 44)	100.0 % (1 of 1)
Methyl	96.9 % (93 of 96)	93.8 % (45 of 48)	100.0 % (48 of 48)

1. S836

MYGKLNDLLE DLQEVLKHVN QHWQGGQKNM NKVDHHLQNV IEDIHDFMQG GGSGGKLQEM MKEFQQVLDE IKQQLQGGDN SLHNVHENIK EIFHHLEELV HR

Show sample condition

Sample #1

Pressure 1 atm, Temperature 298 K, pH 4

#	Name	Isotope labeling	Type	Concentration
1	S836	[U-15N]		1.0 ~ 2.0 mM
2	D2O	[U-2H]		10 %
3	acetic acid - sodium acetate	natural abundance		50 mM

Sample #2

Pressure 1 atm, Temperature 298 K, pH 4

#	Name	Isotope labeling	Type	Concentration
4	S836	[U-13C; U-15N]		2 mM
5	D2O	[U-2H]		10 %
6	acetic acid - sodium acetate	[U-13C]		50 mM

Protein Blocks Logo

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

Heteronucl. T₁

198 T₁ values in 2 lists
Coherence Sz, Field strength (¹H) 500 MHz, 600 MHz, Pressure 1 atm, Temperature 298 K, pH 4 Detail

Heteronucl. T₂

198 T₂ values in 2 lists
Coherence S(+,-), Field strength (¹H) 500 MHz, 600 MHz, Pressure 1 atm, Temperature 298 K, pH 4 Detail

Heteronucl. NOE

198 NOE values in 2 lists
Value type relative intensities, Field strength (¹H) 500 MHz, 600 MHz, Pressure 1 atm, Temperature 298 K, pH 4 Detail

Heteronucl. T₁/T₂

198 T₁/T₂ values in 2 lists
Field strength (¹H) 500 MHz, 600 MHz, Pressure 1 atm, Temperature 298 K, pH 4 Detail

Release date

2008-01-27

Citation 1

Structure and Dynamics of Proteins from Designed Combinatorial Libraries
Go, A., Kim, S., Baum, J.S., Hecht, M.H.
Protein Sci.

Show more 1 citaion

Citation 2

NMR assignment of S836: a de novo protein from a designed superfamily
Go, A., Kim, S., Hecht, M., Baum, J.
Biomol. NMR Assign. (2007), 1, 213-215, PubMed 19636868 , DOI 10.1007/s12104-007-9059-3 , Abstract

Hide non-primary 1 citaion

Related entities 1. S836 monomer, : 1 : 27 entities Detail

Experiments performed 14 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Pressure 1 atm, Temperature 298 K, pH 4

#	Name	Isotope labeling	Type	Concentration
1	S836	[U-15N]		1.0 ~ 2.0 mM
2	D2O	[U-2H]		10 %
3	acetic acid - sodium acetate	natural abundance		50 mM

2 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Pressure 1 atm, Temperature 298 K, pH 4

#	Name	Isotope labeling	Type	Concentration
4	S836	[U-13C; U-15N]		2 mM
5	D2O	[U-2H]		10 %
6	acetic acid - sodium acetate	[U-13C]		50 mM

3 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Pressure 1 atm, Temperature 298 K, pH 4

#	Name	Isotope labeling	Type	Concentration
4	S836	[U-13C; U-15N]		2 mM
5	D2O	[U-2H]		10 %
6	acetic acid - sodium acetate	[U-13C]		50 mM

4 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Pressure 1 atm, Temperature 298 K, pH 4

#	Name	Isotope labeling	Type	Concentration
4	S836	[U-13C; U-15N]		2 mM
5	D2O	[U-2H]		10 %
6	acetic acid - sodium acetate	[U-13C]		50 mM

5 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Pressure 1 atm, Temperature 298 K, pH 4

#	Name	Isotope labeling	Type	Concentration
4	S836	[U-13C; U-15N]		2 mM
5	D2O	[U-2H]		10 %
6	acetic acid - sodium acetate	[U-13C]		50 mM

6 3D HNCA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Pressure 1 atm, Temperature 298 K, pH 4

#	Name	Isotope labeling	Type	Concentration
4	S836	[U-13C; U-15N]		2 mM
5	D2O	[U-2H]		10 %
6	acetic acid - sodium acetate	[U-13C]		50 mM

7 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Pressure 1 atm, Temperature 298 K, pH 4

#	Name	Isotope labeling	Type	Concentration
4	S836	[U-13C; U-15N]		2 mM
5	D2O	[U-2H]		10 %
6	acetic acid - sodium acetate	[U-13C]		50 mM

8 3D H(CCO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Pressure 1 atm, Temperature 298 K, pH 4

#	Name	Isotope labeling	Type	Concentration
4	S836	[U-13C; U-15N]		2 mM
5	D2O	[U-2H]		10 %
6	acetic acid - sodium acetate	[U-13C]		50 mM

9 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Pressure 1 atm, Temperature 298 K, pH 4

#	Name	Isotope labeling	Type	Concentration
4	S836	[U-13C; U-15N]		2 mM
5	D2O	[U-2H]		10 %
6	acetic acid - sodium acetate	[U-13C]		50 mM

10 3D HNHA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Pressure 1 atm, Temperature 298 K, pH 4

#	Name	Isotope labeling	Type	Concentration
1	S836	[U-15N]		1.0 ~ 2.0 mM
2	D2O	[U-2H]		10 %
3	acetic acid - sodium acetate	natural abundance		50 mM

11 3D 1H-15N NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Pressure 1 atm, Temperature 298 K, pH 4

#	Name	Isotope labeling	Type	Concentration
1	S836	[U-15N]		1.0 ~ 2.0 mM
2	D2O	[U-2H]		10 %
3	acetic acid - sodium acetate	natural abundance		50 mM

12 3D 1H-15N TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Pressure 1 atm, Temperature 298 K, pH 4

#	Name	Isotope labeling	Type	Concentration
1	S836	[U-15N]		1.0 ~ 2.0 mM
2	D2O	[U-2H]		10 %
3	acetic acid - sodium acetate	natural abundance		50 mM

13 3D 1H-13C NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Pressure 1 atm, Temperature 298 K, pH 4

#	Name	Isotope labeling	Type	Concentration
4	S836	[U-13C; U-15N]		2 mM
5	D2O	[U-2H]		10 %
6	acetic acid - sodium acetate	[U-13C]		50 mM

14 3D (HCA)CO(CA)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Pressure 1 atm, Temperature 298 K, pH 4

#	Name	Isotope labeling	Type	Concentration
4	S836	[U-13C; U-15N]		2 mM
5	D2O	[U-2H]		10 %
6	acetic acid - sodium acetate	[U-13C]		50 mM

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_15437_2jua.nef
Input source #2: Coordindates	2jua.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
MYGKLNDLLEDLQEVLKHVNQHWQGGQKNMNKVDHHLQNVIEDIHDFMQGGGSGGKLQEMMKEFQQVLDEIKQQLQGGDNSLHNVHENIKEIFHHLEELV
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MYGKLNDLLEDLQEVLKHVNQHWQGGQKNMNKVDHHLQNVIEDIHDFMQGGGSGGKLQEMMKEFQQVLDEIKQQLQGGDNSLHNVHENIKEIFHHLEELV

--
HR
||
HR

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	102	0	0	100.0

Content subtype: combined_15437_2jua.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1158		100.0 (chain: A, length: 102)
1	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	1793 (1)	noe	100.0 (chain: A, length: 102)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	84 (84)	.	95.1 (chain: A, length: 102)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 102, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 623
  - ¹³C chemical shifts: 414
  - ¹⁵N chemical shifts: 121
- 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

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_4
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 102, Sequence coverage: 100.0%
- Total number of restraints: 1784
- Weight of restraints: 1.0 (1784)
- Potential type of restraints: square-well-parabolic (1784)
- Range of distance target values: 2.35, 5.1 (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

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 102, Sequence coverage: 95.1%
- Total number of restraints: 84
- Total number of restraints per polymer type: 84
- Weight of restraints: 1.0 (84)
- Potential type of restraints: square-well-parabolic (84)
- Dihedral angle restraints per residue
  - Chain_ID: A