BMRB Entry 4509

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PDB ID: 1cxr
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR4509
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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Automated 2D NOESY Assignment and Structure Calculation of crambin(S22/I25) with Self-Correcting Distance Geometry Based NOAH/DIAMOND Programs

Deposition date:

1999-10-08

Original release date:

2000-10-06

Authors:

Xu, Y.; Wu, J.; Gorenstein, D.; Braun, W.

Citation:

Citation: Xu, Y.; Wu, J.; Gorenstein, D.; Braun, W.. "Automated 2D NOESY assignment and structure calculation of Crambin(S22/I25) with the self-correcting distance geometry based NOAH/DIAMOD programs" J. Magn. Reson. 136, 76-85 (1999).
PubMed: 9887292

Assembly members:

Assembly members:
crambin, polymer, 46 residues, Formula weight is not available

Natural source:

Natural source: Common Name: Abyssinian crambe Taxonomy ID: 3271 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Crambe abyssinica

Experimental source:

Experimental source: Production method: .

Entity Sequences (FASTA):

Entity Sequences (FASTA):
crambin: TTCCPSIVARSNFNVCRLPG TSEAICATYTGCIIIPGATC PGDYAN

Data sets:

assigned_chemical_shifts
- chemical_shift_set_1

Data type	Count
1H chemical shifts	256

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	crambin	1

Entities:

Entity 1, crambin 46 residues - Formula weight is not available

1

THR

CYS

PRO

SER

ILE

VAL

ALA

ARG

2

SER

ASN

PHE

ASN

VAL

CYS

ARG

LEU

PRO

GLY

3

THR

SER

GLU

ALA

ILE

CYS

ALA

THR

TYR

THR

4

GLY

CYS

ILE

PRO

GLY

ALA

THR

CYS

5

PRO

GLY

ASP

TYR

ALA

ASN

Samples:

sample_1: crambin 2.5 mM; acetone, [U-2H], 75%; H2O 20%; D2O 5%

sample_cond_1: pH: 6.5; temperature: 298 K; pressure: 1 atm

Experiments:

Name	Sample	Sample state	Sample conditions
2D NOESY	sample_1	not available	sample_cond_1
DQF-COSY	sample_1	not available	sample_cond_1
2D TOCSY	sample_1	not available	sample_cond_1

Software:

NOAH v1.0 - STRUCTURE SOLUTION

DIAMOD v1.0 - STRUCTURE SOLUTION

FANTOM v4.0 - REFINEMENT

NMR spectrometers:

Varian VXRS 600 MHz