Mass: 40.078 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Ca
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Experimental details
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Experiment
Experiment
Method: SOLUTION NMR Details: NMR structural ensemble of the calcium sensing region of stromal interaction molecule-2 consisting of the EF-hand together with the SAM domains (residues 62-205).
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Type
1
1
1
2D 1H-15N HSQC
1
2
2
3DCBCA(CO)NH
1
3
2
3D HN(CA)CB
1
4
1
3D 1H-15N NOESY
2
5
3
3D 1H-13C NOESY
1
6
2
3DHN(CO)CA
1
7
2
3D HNCA
1
8
2
3D HNCO
1
9
2
3DHBHA(CO)NH
2
10
3
2D 1H-13C HSQC
2
11
3
3D (H)CCH-TOCSY
2
12
3
3D (H)CCH-COSY
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Sample preparation
Details
Solution-ID
Contents
Solvent system
1
0.5-0.7 mM [U-99% 15N] PROTEIN (Stromal Interaction Molecule 2)-1, 20 mM TRIS-2, 100 mM sodium chloride-3, 10 mM Calcium Ion-4, 90% H2O/10% D2O
90% H2O/10% D2O
2
0.5-0.7 mM [U-99% 13C; U-99% 15N] PROTEIN (Stromal Interaction Molecule 2)-5, 20 mM TRIS-6, 100 mM sodium chloride-7, 10 mM Calcium Ion-8, 90% H2O/10% D2O
90% H2O/10% D2O
3
0.5-0.7 mM [U-99% 13C; U-99% 15N] PROTEIN (Stromal Interaction Molecule 2)-9, 20 mM TRIS-10, 100 mM sodium chloride-11, 10 mM CALCIUM ION-12, 100% D2O
100% D2O
Sample
Conc. (mg/ml)
Units
Component
Isotopic labeling
Conc. range (mg/ml)
Solution-ID
mM
PROTEIN (Stromal Interaction Molecule 2)-1
[U-99% 15N]
0.5-0.7
1
20mM
TRIS-2
1
100mM
sodium chloride-3
1
10mM
Calcium Ion-4
1
mM
PROTEIN (Stromal Interaction Molecule 2)-5
[U-99% 13C; U-99% 15N]
0.5-0.7
2
20mM
TRIS-6
2
100mM
sodium chloride-7
2
10mM
Calcium Ion-8
2
mM
PROTEIN (Stromal Interaction Molecule 2)-9
[U-99% 13C; U-99% 15N]
0.5-0.7
3
20mM
TRIS-10
3
100mM
sodium chloride-11
3
10mM
CALCIUM ION-12
3
Sample conditions
Conditions-ID
Ionic strength
pH
Pressure (kPa)
Temperature (K)
1
105
7.5
ambient
288K
2
105
ambient
288K
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NMR measurement
NMR spectrometer
Type
Manufacturer
Model
Field strength (MHz)
Spectrometer-ID
Varian INOVA
Varian
INOVA
600
1
Bruker Avance
Bruker
AVANCE
800
2
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Processing
NMR software
Name
Version
Developer
Classification
CNS
v1.1
Brunger, Adams, Clore, Gros, NilgesandRead
refinement
CYANA
v2.1
Guntert, MumenthalerandWuthrich
structuresolution
NMRPipe
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
processing
XEASY
Bartelsetal.
chemicalshiftassignment
Refinement
Method: torsion angle dynamics, DGSA-distance geometry simulated annealing Software ordinal: 1 Details: Water refinement was performed using the RECOORD scripts (Nederveen et al., 2005) in CNS (v1.1) (Brunger et al., 1998)., Water refinement was performed using the RECOORD scripts (Nederveen ...Details: Water refinement was performed using the RECOORD scripts (Nederveen et al., 2005) in CNS (v1.1) (Brunger et al., 1998)., Water refinement was performed using the RECOORD scripts (Nederveen et al., 2005) in CNS (v1.1) (Brunger et al., 1998).
NMR constraints
NOE constraints total: 2714 / NOE intraresidue total count: 757 / NOE long range total count: 617 / NOE medium range total count: 667 / NOE sequential total count: 667 / Hydrogen bond constraints total count: 91 / Protein phi angle constraints total count: 88 / Protein psi angle constraints total count: 88
NMR representative
Selection criteria: lowest energy
NMR ensemble
Average torsion angle constraint violation: 0.1162 ° Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 400 / Conformers submitted total number: 20 / Maximum torsion angle constraint violation: 6.251 ° / Maximum upper distance constraint violation: -4.19 Å Torsion angle constraint violation method: Violation analysis scripts from RECOORD in CNS.
NMR ensemble rms
Distance rms dev: 0.0296 Å / Distance rms dev error: 0.0134 Å
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