BMRB Entry 25807

Name: Sidechain chi1 distribution in B3 domain of protein G from extensive sets of residual dipolar couplings
Published: 2015-10-12

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PDB ID: 2n7j
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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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Sidechain chi1 distribution in B3 domain of protein G from extensive sets of residual dipolar couplings

Deposition date:

2015-09-12

Original release date:

2015-10-12

Authors:

Grishaev, Alexander; Li, Fang; Ying, Jinfa; Bax, Adriaan

Citation:

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).
PubMed: 26523828

Assembly members:

Assembly members:
GB3, polymer, 56 residues, 6214.909 Da.

Natural source:

Natural source: Common Name: firmicutes Taxonomy ID: 1320 Superkingdom: Bacteria Kingdom: not available Genus/species: not available not available

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: BL21-DE3

Entity Sequences (FASTA):

Entity Sequences (FASTA):
GB3: MQYKLVINGKTLKGETTTKA VDAETAEKAFKQYANDNGVD GVWTYDDATKTFTVTE

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
- assigned_chem_shift_list_2

Data type	Count
13C chemical shifts	183
15N chemical shifts	55
1H chemical shifts	272

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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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

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

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