Mass: 7341.361 Da / Num. of mol.: 1 / Fragment: residues 1-68 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Calloselasma rhodostoma (Malayan pit viper) Gene: RHOD / Plasmid: pPICZaA / Production host: Pichia pastoris (fungus) / Strain (production host): X33 References: UniProt: P30403, Hydrolases; Acting on peptide bonds (peptidases); Metalloendopeptidases
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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 NOESY
1
2
1
2D TOCSY
1
3
2
2D NOESY
1
4
2
2D TOCSY
1
5
3
3D 15N-separated NOESY
1
6
3
3D 15N-separated TOCSY
1
7
3
HNHA
1
8
4
2D HSQC
NMR details
Text: This structure was determined using standard 2D homonuclear techniques.
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Sample preparation
Details
Solution-ID
Contents
Solvent system
1
2mMRhodostomin, 90%H2O, 10%D2O
90% H2O/10% D2O
2
2mMRhodostomin, 100%D2O
100% D2O
3
2mM Rhodostomin U-15N, 90%H2O, 10%D2O
90% H2O/10% D2O
4
2mM Rhodostomin U-15N, 100%D2O
100% D2O
Sample conditions
pH: 6 / Pressure: ambient / Temperature: 300 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
XwinNMR
2.6
Bruker
collection
AURELIA
3.1.7
Bruker
dataanalysis
X-PLOR
3.185
Brunger
refinement
Refinement
Method: distance geometry, simulated annealing / Software ordinal: 1 Details: the structures are based on a total of 1014 restraints, 944 are NOE-derived distance constraints, 55 dihedral angle restraints, 9 distance restraints from hydrogen bonds, 6 distance ...Details: the structures are based on a total of 1014 restraints, 944 are NOE-derived distance constraints, 55 dihedral angle restraints, 9 distance restraints from hydrogen bonds, 6 distance restraints from disulfide bonds
NMR representative
Selection criteria: closest to the average
NMR ensemble
Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 200 / Conformers submitted total number: 20
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