BMRB Entry 4053

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR4053
MolProbity Validation Chart

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Title:
Solution structures of Staphylococcal Nuclease from multidimensional, multinuclear NMR: nuclease-H124L and its ternary complex with Ca2+ and Thymidine-3'-5'-bisphosphate
Deposition date:
1997-08-01
Original release date:
2002-06-03
Authors:
Wang, Jinfeng; Truckses, Dagmar; Abildgaard, Frits; Dzakula, Zeljko; Zolnai, Zsolt
Citation:

Citation: Wang, Jinfeng; Truckses, Dagmar; Abildgaard, Frits; Dzakula, Zeljko; Zolnai, Zsolt. "Solution structures of Staphylococcal Nuclease from multidimensional, multinuclear NMR: nuclease-H124L and its ternary complex with Ca2+ and Thymidine-3'-5'-bisphosphate"  J. Biomol. NMR 10, 143-164 (1997).

Assembly members:

Assembly members:
staphylococcal nuclease, polymer, 149 residues, 16807 Da.
CA, non-polymer, 40.078 Da.
THYMIDINE-3',5'-DIPHOSPHATE, non-polymer, 402.188 Da.

Natural source:

Natural source:   Common Name: S. aureus   Taxonomy ID: 1280   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Staphylococcus aureus

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pTSN2cc

Entity Sequences (FASTA):

Entity Sequences (FASTA):
staphylococcal nuclease: ATSTKKLHKEPATLIKAIDG DTVKLMYKGQPMTFRLLLVD TPETKHPKKGVEKYGPEASA FTKKMVENAKKIEVEFDKGQ RTDKYGRGLAYIYADGKMVN EALVRQGLAKVAYVYKPNNT HEQLLRKSEAQAKKEKLNIW SEDNADSGQ

Data sets:
Data typeCount
13C chemical shifts541
15N chemical shifts137
1H chemical shifts990

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1Staphylococcal nuclease H124L1
2thymidine-3',-5'-bisphosphate (pdTp)3
3Calcium ion2

Entities:

Entity 1, Staphylococcal nuclease H124L 149 residues - 16807 Da.

1   ALATHRSERTHRLYSLYSLEUHISLYSGLU
2   PROALATHRLEUILELYSALAILEASPGLY
3   ASPTHRVALLYSLEUMETTYRLYSGLYGLN
4   PROMETTHRPHEARGLEULEULEUVALASP
5   THRPROGLUTHRLYSHISPROLYSLYSGLY
6   VALGLULYSTYRGLYPROGLUALASERALA
7   PHETHRLYSLYSMETVALGLUASNALALYS
8   LYSILEGLUVALGLUPHEASPLYSGLYGLN
9   ARGTHRASPLYSTYRGLYARGGLYLEUALA
10   TYRILETYRALAASPGLYLYSMETVALASN
11   GLUALALEUVALARGGLNGLYLEUALALYS
12   VALALATYRVALTYRLYSPROASNASNTHR
13   HISGLUGLNLEULEUARGLYSSERGLUALA
14   GLNALALYSLYSGLULYSLEUASNILETRP
15   SERGLUASPASNALAASPSERGLYGLN

Entity 3, thymidine-3',-5'-bisphosphate (pdTp) - C10 H16 N2 O11 P2 - 402.188 Da.

1   THP

Entity 2, Calcium ion - Ca - 40.078 Da.

1   CA

Samples:

sample_one: staphylococcal nuclease, [U-15N], 3.5 – 5.0 mM; THYMIDINE-3',5'-DIPHOSPHATE3.5 – 5.0 mM; CALCIUM (II) ION3.5 – 5.0 mM; KCL 300 mM; D2O 10%; H2O 90%

sample_two: staphylococcal nuclease, [U-13C; U-15N], 3.5 – 5.0 mM; THYMIDINE-3',5'-DIPHOSPHATE3.5 – 5.0 mM; CALCIUM (II) ION3.5 – 5.0 mM; KCL 300 mM; D2O 10%; H2O 90%

sample_three: staphylococcal nuclease, [U-50% 2H], 3.5 – 5.0 mM; THYMIDINE-3',5'-DIPHOSPHATE3.5 – 5.0 mM; CALCIUM (II) ION3.5 – 5.0 mM; KCL 300 mM; D2O 10%; H2O 90%

sample_four: staphylococcal nuclease, [13CB; 13CG1]-Val, 3.5 – 5.0 mM; THYMIDINE-3',5'-DIPHOSPHATE3.5 – 5.0 mM; CALCIUM (II) ION3.5 – 5.0 mM; KCL 300 mM; D2O 10%; H2O 90%

sample_five: staphylococcal nuclease, [13CG; 13CD1]-Leu, 3.5 – 5.0 mM; THYMIDINE-3',5'-DIPHOSPHATE3.5 – 5.0 mM; CALCIUM (II) ION3.5 – 5.0 mM; KCL 300 mM; D2O 10%; H2O 90%

condition_1: pH: 5.1; pH*: 5.5; temperature: 318 K

Experiments:

NameSampleSample stateSample conditions
COSYnot availablenot availablecondition_1

Software:

No software information available

NMR spectrometers:

  • Bruker AM 500 MHz
  • Bruker AM 600 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks