BMRB Entry 34888

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34888

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Title:
Solution structure of NRPS holo-pcp3
Deposition date:
2023-12-15
Original release date:
2025-02-04
Authors:
Chagot, B.
Citation:

Citation: Chagot, B.. "Solution structure of NRPS sulM pcp3"  .

Assembly members:

Assembly members:
entity_1, polymer, 72 residues, 7889.886 Da.
entity_PNS, non-polymer, 358.348 Da.

Natural source:

Natural source:   Common Name: Burkholderia thailandensis E264   Taxonomy ID: 271848   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Burkholderia thailandensis

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GPGSRTPVELRLTEIFRDVL GHDAFGVLDDFFELGGDSFK AIRIAAKYGPPLEVTDIYDH PTIEALAAHLAR

Data sets:
Data typeCount
13C chemical shifts314
15N chemical shifts74
1H chemical shifts518

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11
2unit_22

Entities:

Entity 1, unit_1 72 residues - 7889.886 Da.

1   GLYPROGLYSERARGTHRPROVALGLULEU
2   ARGLEUTHRGLUILEPHEARGASPVALLEU
3   GLYHISASPALAPHEGLYVALLEUASPASP
4   PHEPHEGLULEUGLYGLYASPSERPHELYS
5   ALAILEARGILEALAALALYSTYRGLYPRO
6   PROLEUGLUVALTHRASPILETYRASPHIS
7   PROTHRILEGLUALALEUALAALAHISLEU
8   ALAARG

Entity 2, unit_2 - C11 H23 N2 O7 P S - 358.348 Da.

1   PNS

Samples:

sample_1: pcp3, [U-100% 13C; U-100% 15N], 1.5 mM; sodium phosphate 100 mM; TCEP 2 mM

sample_conditions_1: ionic strength: 0.1 M; pH: 7; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D CB(CGCD)HEsample_1isotropicsample_conditions_1
3D CB(CGCD)HDsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D CCH-TOCSYsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNHAsample_1isotropicsample_conditions_1

Software:

Amber, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

NMRFAM-SPARKY, Lee W, Tonelli M, Markley JL - chemical shift assignment, peak picking

NMR spectrometers:

  • Bruker AVANCE III 600 MHz

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