NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type |
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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