NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type |
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1879 |
1b4c   |
4001 | cing | 1-original | MR format | comment |
*HEADER METAL BINDING PROTEIN 17-DEC-98 1B4C
*TITLE SOLUTION STRUCTURE OF RAT APO-S100B USING DIPOLAR COUPLINGS
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: S-100 PROTEIN, BETA CHAIN;
*COMPND 3 CHAIN: A, B;
*COMPND 4 SYNONYM: S100B, S100BETA;
*COMPND 5 ENGINEERED: YES;
*COMPND 6 OTHER_DETAILS: S100B IS A HOMODIMER OF S100BETA SUBUNITS
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS;
*SOURCE 3 ORGANISM_COMMON: RAT;
*SOURCE 4 GENE: S100BETA FROM RATTUS NORVEGICUS (RAT);
*SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
*SOURCE 6 EXPRESSION_SYSTEM_STRAIN: HMS174(DE3);
*SOURCE 7 EXPRESSION_SYSTEM_PLASMID: PET11B;
*SOURCE 8 OTHER_DETAILS: SEE MAIN REFERENCE
*KEYWDS S100BETA, S100B, NMR, DIPOLAR COUPLINGS, EF-HAND, S100
*KEYWDS 2 PROTEIN, CALCIUM- BINDING PROTEIN, FOUR-HELIX BUNDLE, THREE-
*KEYWDS 3 DIMENSIONAL STRUCTURE, SOLUTION STRUCTURE
*EXPDTA NMR, 21 STRUCTURES
*AUTHOR D.J.WEBER, A.C.DROHAT, N.TJANDRA, D.M.BALDISSERI
*REVDAT 3 28-JAN-00 1B4C 1 JRNL
*REVDAT 2 29-DEC-99 1B4C 4 HEADER COMPND REMARK JRNL
*REVDAT 2 2 4 ATOM SOURCE SEQRES
*REVDAT 1 30-DEC-98 1B4C 0
!Note 1: number in parentheses are number of contours seen at lvl=0.02 of NOESY-HMQC
! for weak peaks and at lvl=0.1 for others
! Nilges et al. Biopolymers 29, 813-822, (1990).
!note 2: Naming- upfield = > , downfield = <
! previous naming was downfield "1" and upfield "2"
! Two beta protons are named downfield beta proton, hb1,
! and upfield beta proton, hb2; if degenerate, then hb*.
! For CH3 protons the protons hb11,hb12,hb13 and hb21,hb22,hb23.
! If degenerate, use hb1* for the downfield and hb2* for the upfield.
! Gamma, delta, epsilon, and eta, protons were treated in a similar manner.
!note 3a: Pseudo-corrections - NOT USED as of noe10.tbl, swith to sum averaging - ACD 971126
! (a) CH3 groups add 1.0 A to the upper limit
! (b) CH2 group with degenerate protons add 1.0 A to the upper limit
! (c) degenerate CH3 groups for V, L add 1.7 A to the upper limit
! (d) aromatics add 2.3 A to the upper limit
!Conditions for 3D 100 ms NOESY-HSQC
!contour level = 0.1
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contour) = 1.8 0 0.9 (0 to 2.7 angstroms)
!strong noe (>10 contour) = 1.8 0 1.1 (0 to 2.9 angstroms for hn)
!medium noe (7-10 contours) = 1.8 0 1.5 (0 to 3.3 angstroms)
!medium noe (7-10 contours) = 1.8 0 1.7 (0 to 3.5 angstroms for hns)
!weak noe (3-6 countours) = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours) = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)
!residue (nh- ppm) arbitrary assignment
! (destination residue) (origin residue)
!assign (segid="sbm1" and resid and name hn) (segid="sbm1" and resid and name hn)
! {s-m-w, dest'n ppm, # contours,correction}
!order:
! intraresidue
! sequentials
! medium range
! long range ordered by dest'n ppm value
! notes about questions
!Definitions of codes for commenting out NOEs
! !I!: all intraresidue NOEs commented out
! !viol!: comment out b/c violation in xplor run(s)
! !R!: redundant; weaker of two removed, if equal # levels first appearing removed
! !amb!: ambiguous and may not necessarily be resolved from any NOESY spectra
!*******************************************************************************************
!**** DATA FROM 3D 13C-EDITED AND 4D 13C,13C-EDITED NOESY SPECTRA **************************
!*******************************************************************************************
!All parameters not mentioned here are same for the 13C-edited NOESY
!
!Conditions for 3D 13C-edited NOESY-HSQC
!contour level = 0.2
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contours) = 1.8 0 0.9 (0 to 2.7 angstroms)
!medium noe (7-10 contours) = 1.8 0 1.5 (0 to 3.3 angstroms)
!weak noe (3-6 countours) = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours) = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)
!*******************************************************************************************
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