BMRB Entry 16034

Name: Solution structure and dynamics of S100A5 in the Ca2+ -bound states
Published: 2009-06-24

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PDB ID: 2kay
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR16034
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Solution structure and dynamics of S100A5 in the Ca2+ -bound states PubMed: 19536568

Deposition date: 2008-11-17 Original release date: 2009-06-24

Authors: Bertini, Ivano; Das Gupta, Soumyasr; Hu, Xiaoyu; Karavelas, Tilemachos; Luchinat, Claudio; Parigi, Giacomo; Yuan, Jing

Citation: Bertini, Ivano; Das Gupta, Soumyasri; Hu, Xiaoyu; Karavelas, Tilemachos; Luchinat, Claudio; Parigi, Giacomo; Yuan, Jing. "Solution structure and dynamics of S100A5 in the apo and Ca2+-bound states." J. Biol. Inorg. Chem. 14, 1097-1107 (2009).

Assembly members:
S100A5, polymer, 92 residues, 10759.492 Da.
CA, non-polymer, 40.078 Da.

Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Eubacteria Kingdom: not available Genus/species: Escherichia coli

Experimental source: Production method: recombinant technology Host organism: Escherichia coli

Entity Sequences (FASTA):
S100A5: METPLEKALTTMVTTFHKYS GREGSKLTLSRKELKELIKK ELCLGEMKESSIDDLMKSLD KNSDQEIDFKEYSVFLTMLC MAYNDFFLEDNK

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
heteronucl_NOEs
- heteronuclear_NOE_list_1
heteronucl_T1_relaxation
- heteronuclear_T1_list_1
heteronucl_T2_relaxation
- heteronuclear_T2_list_1

Data type	Count
13C chemical shifts	393
15N chemical shifts	93
1H chemical shifts	677
heteronuclear NOE values	69
T1 relaxation values	69
T2 relaxation values	69

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	entity_2	1
3	Ca ion	2

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_2	isotropic	sample_conditions_1
3D HNCO	sample_2	isotropic	sample_conditions_1
3D HNCA	sample_2	isotropic	sample_conditions_1
3D HNCACB	sample_2	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_2	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_2	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_2	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
1H-15N NOE	sample_1	isotropic	sample_conditions_1
15N R1	sample_1	isotropic	sample_conditions_1
15N R2	sample_1	isotropic	sample_conditions_1

BMRB	16033
PDB	2KAX 2KAY 4DIR
EMBL	CAA79472 CAA79475 CAA79479
GB	AAH93955 AAH93957 EAW53316 EAW53317
PIR	B48219
REF	NP_002953 XP_001138899 XP_003817219 XP_004436112 XP_005610168
SP	P33763

Biological Magnetic Resonance Data Bank

BMRB Entry 16034

Title: Solution structure and dynamics of S100A5 in the Ca2+ -bound states PubMed: 19536568

Additional metadata:

Assembly:

Entities:

Samples:

Experiments:

Software:

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