BMRB Entry 25807
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25807
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Title: Sidechain chi1 distribution in B3 domain of protein G from extensive sets of residual dipolar couplings PubMed: 26523828
Deposition date: 2015-09-12 Original release date: 2015-10-12
Authors: Grishaev, Alexander; Li, Fang; Ying, Jinfa; Bax, Adriaan
Citation: Li, Fang; Grishaev, Alexander; Ying, Jinfa; Bax, Adriaan. "Side Chain Conformational Distributions of a Small Protein Derived from Model-Free Analysis of a Large Set of Residual Dipolar Couplings" J. Am. Chem. Soc. 137, 14798-14811 (2015).
Assembly members:
GB3, polymer, 56 residues, 6214.909 Da.
Natural source: Common Name: firmicutes Taxonomy ID: 1320 Superkingdom: Bacteria Kingdom: not available Genus/species: not available not available
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
GB3: MQYKLVINGKTLKGETTTKA
VDAETAEKAFKQYANDNGVD
GVWTYDDATKTFTVTE
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 183 |
| 15N chemical shifts | 55 |
| 1H chemical shifts | 272 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity | 1 |
Entities:
Entity 1, entity 56 residues - 6214.909 Da.
| 1 | MET | GLN | TYR | LYS | LEU | VAL | ILE | ASN | GLY | LYS | ||||
| 2 | THR | LEU | LYS | GLY | GLU | THR | THR | THR | LYS | ALA | ||||
| 3 | VAL | ASP | ALA | GLU | THR | ALA | GLU | LYS | ALA | PHE | ||||
| 4 | LYS | GLN | TYR | ALA | ASN | ASP | ASN | GLY | VAL | ASP | ||||
| 5 | GLY | VAL | TRP | THR | TYR | ASP | ASP | ALA | THR | LYS | ||||
| 6 | THR | PHE | THR | VAL | THR | GLU |
Samples:
sample_1_1: wild-type GB3, [U-100% 13C; U-100% 15N], 2.5 mM; H2O 95%; D2O 5%
sample_1_2: wild-type GB3, [U-100% 13C; U-100% 15N], 2.5 mM; D2O 100%
sample_1_3: GB3-K19A/V42E/D47K, [U-100% 13C; U-100% 15N; U-75% 2H], 2.5 mM; D2O 100%
sample_1_4: wild-type GB3, [U-13C; U-15N; U-2H], 2.5 mM; H2O 95%; D2O 5%
sample_2_1: GB3-K4A/K19E/V42E-CHis6, [U-13C; U-15N], 0.9 mM; H2O 95%; D2O 5%
sample_2_2: GB3-K4A/K19E/V42E-CHis6, [U-13C; U-15N], 0.9 mM; D2O 100%
sample_2_3: GB3-K4A/K19E/V42E-CHis6, [U-100% 13C; U-100% 15N; U-75% 2H], 0.9 mM; D2O 100%
sample_2_4: GB3-K4A/K19E/V42E-CHis6, [U-13C; U-15N; U-2H], 0.9 mM; H2O 95%; D2O 5%
sample_3_1: GB3-K19A/V42E/D47K, [U-13C; U-15N], 1.3 mM; H2O 95%; D2O 5%
sample_3_2: GB3-K19A/V42E/D47K, [U-13C; U-15N], 1.3 mM; D2O 100%
sample_3_3: GB3-K19A/V42E/D47K, [U-100% 13C; U-100% 15N; U-75% 2H], 1.3 mM; D2O 100%
sample_3_4: GB3-K19A/V42E/D47K, [U-13C; U-15N; U-2H], 1.3 mM; H2O 95%; D2O 5%
sample_4_1: GB3-K4A/K19E/V42E, [U-100% 13C; U-100% 15N], 2.0 mM; H2O 95%; D2O 5%
sample_4_2: GB3-K4A/K19E/V42E, [U-100% 13C; U-100% 15N], 2.0 mM; D2O 100%
sample_4_3: GB3-K4A/K19E/V42E, [U-100% 13C; U-100% 15N; U-75% 2H], 2.0 mM; D2O 100%
sample_4_4: GB3-K4A/K19E/V42E, [U-13C; U-15N; U-2H], 2.0 mM; H2O 95%; D2O 5%
sample_conditions_1: ionic strength: 0.05 M; pH: 6.5; pressure: 1 atm; temperature: 293 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| ARTSY | sample_1_1 | isotropic | sample_conditions_1 |
| ARTSY | sample_1_1 | anisotropic | sample_conditions_1 |
| ARTSY | sample_1_4 | isotropic | sample_conditions_1 |
| ARTSY | sample_1_4 | anisotropic | sample_conditions_1 |
| CT-HN(COCA)CB | sample_1_1 | isotropic | sample_conditions_1 |
| CT-HN(COCA)CB | sample_1_1 | anisotropic | sample_conditions_1 |
| 1H-13C HSQC | sample_1_2 | isotropic | sample_conditions_1 |
| 1H-13C HSQC | sample_1_2 | anisotropic | sample_conditions_1 |
| 1H-13C CT-HSQC | sample_1_2 | isotropic | sample_conditions_1 |
| 1H-13C CT-HSQC | sample_1_2 | anisotropic | sample_conditions_1 |
| DEPT-filtered 1H-13C CT-HSQC | sample_1_3 | isotropic | sample_conditions_1 |
| DEPT-filtered 1H-13C CT-HSQC | sample_1_3 | anisotropic | sample_conditions_1 |
| HN(CO)CA | sample_1_4 | isotropic | sample_conditions_1 |
| HN(CO)CA | sample_1_4 | anisotropic | sample_conditions_1 |
Software:
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
SPARKY, Goddard - data analysis
X-PLOR_NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement
NMR spectrometers:
- Bruker Avance III 600 MHz
- Bruker Avance III 900 MHz