NMR Restraints Grid

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

image mrblock_id pdb_id cing stage position program type subtype
497418 2ku2 cing 1-original 1 unknown distance PRE


# IN.A.tbl
# These are the original restraints extracted from the PRE measurements on 'B' peak.
# They represent the 'IN' state of the gate.
# In the final PDB the chains go A,B...G, in 1PMA, they go A,C,D..H (B is beta subunit) 
# Substract 100 from the residue number to get the 1PMA (Lowe et al. 1995) 
# residue numbering. The OS1 atom does not exist in the submitted structure - it came
# from the MTSL spin label, which was removed for the PDB submission
# 
assign (residue 99 and name HE1 and (segid A)) (residue 120 and name OS1) 24.0 22.2 2.0
assign (residue 101 and name HE1 and (segid A)) (residue 120 and name OS1) 23.5 21.7 2.0
assign (residue 106 and name HE1 and (segid A)) (residue 120 and name OS1) 20.6 18.8 2.0
assign (residue 99 and name HE1 and (segid A)) (residue 172 and name OS1) 20.1 18.3 2.0
assign (residue 101 and name HE1 and (segid A)) (residue 172 and name OS1) 20.5 18.7 2.0
assign (residue 106 and name HE1 and (segid A)) (residue 172 and name OS1) 18.9 17.1 2.0
assign (residue 99 and name HE1 and (segid A)) (residue 195 and name OS1) 17.5 15.7 2.0
assign (residue 101 and name HE1 and (segid A)) (residue 195 and name OS1) 18.0 16.2 2.0
assign (residue 106 and name HE1 and (segid A)) (residue 195 and name OS1) 17.3 15.5 2.0
assign (residue 99 and name HE1 and (segid A)) (residue 207 and name OS1) 21.0 19.2 2.0
assign (residue 101 and name HE1 and (segid A)) (residue 207 and name OS1) 21.9 20.1 2.0
assign (residue 106 and name HE1 and (segid A)) (residue 207 and name OS1) 20.7 18.9 2.0
assign (residue 99 and name HE1 and (segid A)) (residue 215 and name OS1) 17.6 15.8 2.0
assign (residue 101 and name HE1 and (segid A)) (residue 215 and name OS1) 18.2 16.4 2.0
assign (residue 106 and name HE1 and (segid A)) (residue 215 and name OS1) 17.6 15.8 2.0
assign (residue 99 and name HE1 and (segid A)) (residue 243 and name OS1) 23.2 21.4 2.0
assign (residue 101 and name HE1 and (segid A)) (residue 243 and name OS1) 23.8 22.0 2.0
assign (residue 106 and name HE1 and (segid A)) (residue 243 and name OS1) 21.8 20.0 2.0
# OUT.G.tbl
# These are the original restraints extracted from the PRE measurements on 'A' peak
# They represent the 'OUT' state of the gate.
#
assign (residue 99 and name HE1 and (segid G)) (residue 120 and name OS1) 19.3 17.5 2.0
assign (residue 101 and name HE1 and (segid G)) (residue 120 and name OS1) 19.5 17.7 2.0
assign (residue 106 and name HE1 and (segid G)) (residue 120 and name OS1) 19.1 17.3 2.0
assign (residue 99 and name HE1 and (segid G)) (residue 172 and name OS1) 31.6 29.8 2.0
assign (residue 101 and name HE1 and (segid G)) (residue 172 and name OS1) 31.4 29.6 2.0
assign (residue 106 and name HE1 and (segid G)) (residue 172 and name OS1) 28.7 26.9 2.0
assign (residue 99 and name HE1 and (segid G)) (residue 195 and name OS1) 31.0 29.2 2.0
assign (residue 101 and name HE1 and (segid G)) (residue 195 and name OS1) 29.1 27.3 2.0
assign (residue 106 and name HE1 and (segid G)) (residue 195 and name OS1) 27.2 25.4 2.0
assign (residue 99 and name HE1 and (segid G)) (residue 207 and name OS1) 33.6 31.8 2.1
assign (residue 101 and name HE1 and (segid G)) (residue 207 and name OS1) 32.2 30.4 2.2
assign (residue 106 and name HE1 and (segid G)) (residue 207 and name OS1) 29.9 28.1 2.0
assign (residue 99 and name HE1 and (segid G)) (residue 215 and name OS1) 31.7 29.9 2.0
assign (residue 101 and name HE1 and (segid G)) (residue 215 and name OS1) 29.9 28.1 2.0
assign (residue 106 and name HE1 and (segid G)) (residue 215 and name OS1) 28.9 27.1 2.0
assign (residue 106 and name HE1 and (segid G)) (residue 243 and name OS1) 35.5 33.7 5.9
# M40.tbl
# These are the original restraints extracted from the PRE measurements on 'M40' peak
# They were used to restrain the spin label to reasonable configuration
#
assign (residue 140 and name HE1) (residue 120 and name OS1) 22.6 20.8 2.0 ! 31.2/1.38
assign (residue 140 and name HE1) (residue 172 and name OS1) 16.5 14.7 2.0 ! 22.8/1.38
assign (residue 140 and name HE1) (residue 195 and name OS1) 18.5 16.7 2.0 ! 25.5/1.38
assign (residue 140 and name HE1) (residue 207 and name OS1) 16.9 15.1 2.0 ! 23.3/1.38
assign (residue 140 and name HE1) (residue 215 and name OS1) 21.6 19.8 2.0 ! 29.8/1.38
assign (residue 140 and name HE1) (residue 243 and name OS1) 15.9 14.1 2.0 ! 22.0/1.38
# amide.tbl
# These are the original restraints extracted from the PRE measurements of amide spectra
# when TEMPO spin label was attached to position 4 (G4C mutant)
# As above, the O2 atom does not exist in the structure - the spin label was removed for 
# the PDB submission and Gly HA atom added in the place of the removed spin label.
# Substract 100 to get the original 1PMA atom numbering. 
# This data was acquired on the alphaSR Y8G/D9G
#


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