NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage position type
10313 1pjf 5877 cing 1-original 1 comment



Thiriot, D.S. and Opella, S.J. et al.
Summary of constraints used in the calculation of structure 1PJF.pdb

For 200 structures calculated:
Backbone mean RMSD of family to average structure = 1.056 angstroms

For the best 25 structures as assessed by statistical ramachandran potential from pdb structures:
Backbone mean RMSD of family to average structure = 0.876 angstroms

The monomer structure in 1PJF was selected from the 25 best as the family member with the structure nearest to the average structure.
In 1PJF, this is model 1, without sidechains, and is the only backbone conformer represented.  All other models are rotations
and translations of model 1 to construct a virion model.

Structure calculation used the following values.

15N chemical shift tensor: 	sigma11  64 +/- 7 ppm
(all except glycine)		sigma22  77 +/- 7 ppm
				sigma33 222 +/- 7 ppm
						
15N chemical shift tensor:	sigma11  41 +/- 7 ppm
(glycine)			sigma22  64 +/- 7 ppm
				sigma33 215 +/- 7 ppm

Chemical shift referencing was to external solid powdered 15N ammonium sulfate, defined as 26.8 ppm

Bond angles (degrees):		gamma  18.5 (angle between the N-H bond and sigma33 axis of 15N chemical shift tensor)		
				HNCa  118.2
				NCoCa 115.6
				HNCo  119.5
				NCaCo 110.5
				CaCoO 121.1
				NCoO  123.2

Bond lengths (angstroms):	CaCo  1.52
				CoN   1.33
				NCa   1.46
				NH    1.07
				CoO   1.23   


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