HMWP2nonribosomalpeptidesynthetase / Yersiniabactin biosynthetic protein
Mass: 10231.503 Da / Num. of mol.: 1 / Fragment: UNP residues 14-93 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Yersinia pestis (bacteria) / Gene: irp2, y2399, YPO1911 / Plasmid: pET-DUET-1 / Production host: Escherichia coli (E. coli) / References: UniProt: Q7CI41, UniProt: A0A3N4B635*PLUS
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Experimental details
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Experiment
Experiment
Method: SOLUTION NMR
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Type
1
1
1
2D 1H-15N HSQC
1
2
2
3D HNCO
1
3
2
3D HNCA
1
4
2
3D HN(CA)CB
1
5
2
3DH(CCO)NH
1
6
2
3DHN(CA)CO
1
7
1
3D 1H-15N NOESY
1
8
2
2D 1H-13C HSQC
1
9
3
3D 1H-13C NOESY
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Sample preparation
Details
Solution-ID
Contents
Solvent system
1
0.3-0.4 mM [U-99% 15N] Loaded-ArCP, 50 mM ACES, 0.5 mM TCEP, 150 mM sodium chloride, 1 mM magnesium chloride, 0.1 mM DSS, 90% H2O/10% D2O
90% H2O/10% D2O
2
0.3-0.4 mM [U-99% 13C; U-99% 15N] Loaded-ArCP, 50 mM ACES, 0.5 mM TCEP, 150 mM sodium chloride, 1 mM magnesium chloride, 0.1 mM DSS, 2 mM ATP, 2 mM sodium salicylate, 0.02-0.10 uM Adenylation domain YbtE, 90% H2O/10% D2O
90% H2O/10% D2O
3
0.3-0.4 mM [U-99% 13C; U-99% 15N] Loaded-ArCP, 50 mM ACES, 0.5 mM TCEP, 150 mM sodium chloride, 1 mM magnesium chloride, 0.1 mM DSS, 2 mM ATP, 0.5 mM [U-100% 13C] sodium salicylate, 0.02-0.10 uM Adenylation domain YbtE, 100% D2O
100% D2O
Sample
Conc. (mg/ml)
Units
Component
Isotopic labeling
Conc. range (mg/ml)
Solution-ID
mM
Loaded-ArCP-1
[U-99% 15N]
0.3-0.4
1
50mM
ACES-2
1
0.5mM
TCEP-3
1
150mM
sodium chloride-4
1
1mM
magnesium chloride-5
1
0.1mM
DSS-6
1
mM
Loaded-ArCP-7
[U-99% 13C; U-99% 15N]
0.3-0.4
2
50mM
ACES-8
2
0.5mM
TCEP-9
2
150mM
sodium chloride-10
2
1mM
magnesium chloride-11
2
0.1mM
DSS-12
2
2mM
ATP-13
2
2mM
sodium salicylate-14
2
uM
Adenylation domain YbtE-15
0.02-0.10
2
mM
Loaded-ArCP-16
[U-99% 13C; U-99% 15N]
0.3-0.4
3
50mM
ACES-17
3
0.5mM
TCEP-18
3
150mM
sodium chloride-19
3
1mM
magnesium chloride-20
3
0.1mM
DSS-21
3
2mM
ATP-22
3
0.5mM
sodium salicylate-23
[U-100% 13C]
3
uM
Adenylation domain YbtE-24
0.02-0.10
3
Sample conditions
pH: 6.8 / Pressure: ambient / Temperature: 298 K
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NMR measurement
NMR spectrometer
Type: Bruker Avance / Manufacturer: Bruker / Model: AVANCE / Field strength: 600 MHz
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Processing
NMR software
Name
Version
Developer
Classification
CYANA
2.1
Guntert, MumenthalerandWuthrich
structuresolution
CNS
Brunger, Adams, Clore, Gros, NilgesandRead
refinement
CARA
KellerandWuthrich
chemicalshiftassignment
CARA
KellerandWuthrich
dataanalysis
CARA
KellerandWuthrich
peakpicking
Refinement
Method: simulated annealing / Software ordinal: 1
NMR representative
Selection criteria: lowest energy
NMR ensemble
Conformer selection criteria: target function / Conformers calculated total number: 100 / Conformers submitted total number: 20
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