HEADER CONTRACTILE SYSTEM PROTEIN 18-SEP-97 1TN4 TITLE FOUR CALCIUM TNC COMPND MOL_ID: 1; COMPND 2 MOLECULE: TROPONIN C; COMPND 3 CHAIN: NULL; COMPND 4 SYNONYM: TNC; COMPND 5 ENGINEERED: YES; COMPND 6 MUTATION: C98L; COMPND 7 OTHER_DETAILS: RABBIT SKELETAL TROPONIN C SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ORYCTOLAGUS CUNICULUS; SOURCE 3 ORGANISM_COMMON: RABBIT; SOURCE 4 TISSUE: MUSCLE; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI KEYWDS CONTRACTILE SYSTEM PROTEIN, CALCIUM REGULATION, CALMODULIN KEYWDS 2 SUPERFAMILY EXPDTA X-RAY DIFFRACTION AUTHOR M.L.LOVE,R.DOMINGUEZ,A.HOUDUSSE,C.COHEN REVDAT 1 08-APR-98 1TN4 0 JRNL AUTH A.HOUDUSSE,M.L.LOVE,R.DOMINGUEZ,Z.GRABAREK,C.COHEN JRNL TITL STRUCTURES OF FOUR CA2+-BOUND TROPONIN C AT 2.0 A JRNL TITL 2 RESOLUTION: FURTHER INSIGHTS INTO THE CA2+-SWITCH JRNL TITL 3 IN THE CALMODULIN SUPERFAMILY JRNL REF STRUCTURE (LONDON) V. 5 1695 1997 JRNL REFN ASTM STRUE6 UK ISSN 0969-2126 2005 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 1.9 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : ARP REMARK 3 AUTHORS : LAMZIN,WILSON REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.95 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 10. REMARK 3 DATA CUTOFF (SIGMA(F)) : NONE REMARK 3 COMPLETENESS FOR RANGE (%) : 97.8 REMARK 3 NUMBER OF REFLECTIONS : 14091 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : A POSTERIORI REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING + TEST SET) : NULL REMARK 3 R VALUE (WORKING SET) : 0.189 REMARK 3 FREE R VALUE : 0.265 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.0 REMARK 3 FREE R VALUE TEST SET COUNT : 705 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 1239 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 7 REMARK 3 SOLVENT ATOMS : 192 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.015 REMARK 3 BOND ANGLES (DEGREES) : 1.65 REMARK 3 DIHEDRAL ANGLES (DEGREES) : 20.58 REMARK 3 IMPROPER ANGLES (DEGREES) : 1.7 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: X-PLOR (BRUNGER) ALSO WAS USED. REMARK 4 REMARK 4 1TN4 COMPLIES WITH FORMAT V. 2.2, 16-DEC-1996 REMARK 6 REMARK 6 THE FOLLOWING ATOMS ARE COMMON TO BOTH THE MONOCLINIC AND REMARK 6 THE ORTHORHOMBIC CRYSTAL FORMS: HOH 3, HOH 5, HOH 7, REMARK 6 HOH 8, HOH 11, HOH 12, HOH 14, HOH 16, HOH 17, HOH 20, REMARK 6 HOH 22, HOH 32, HOH 37, HOH 40, HOH 44, HOH 45, HOH 52, REMARK 6 HOH 55, HOH 63, HOH 66, HOH 73, HOH 80, HOH 93. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 25-JUN-1996 REMARK 200 TEMPERATURE (KELVIN) : 160 REMARK 200 PH : 7.2 REMARK 200 NUMBER OF CRYSTALS USED : 2 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : NULL REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : ELLIOT GX13 REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.54 REMARK 200 MONOCHROMATOR : NI FILTER REMARK 200 OPTICS : MIRRORS REMARK 200 REMARK 200 DETECTOR TYPE : IMAGE PLATE REMARK 200 DETECTOR MANUFACTURER : MARRESEARCH REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 14374 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.93 REMARK 200 RESOLUTION RANGE LOW (A) : 25. REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NONE REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 97.8 REMARK 200 DATA REDUNDANCY : 11.0 REMARK 200 R MERGE (I) : 0.072 REMARK 200 R SYM (I) : 0.09 REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 10.8 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.9 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.2 REMARK 200 COMPLETENESS FOR SHELL (%) : 92.05 REMARK 200 DATA REDUNDANCY IN SHELL : 6.1 REMARK 200 R MERGE FOR SHELL (I) : 0.16 REMARK 200 R SYM FOR SHELL (I) : 0.16 REMARK 200 <I/SIGMA(I)> FOR SHELL : 24. REMARK 200 REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SINGLE ISOMORPHOUS REMARK 200 REPLACEMENT, DENSITY MODIFICATION REMARK 200 SOFTWARE USED: MLPHARE, DM REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 53.05 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.6 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 54% MPD 50 MM HEPES, PH 7.2 10 REMARK 280 MM CACL2 1 MM NA-AZIDE REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 1/2-X,-Y,1/2+Z REMARK 290 3555 -X,1/2+Y,1/2-Z REMARK 290 4555 1/2+X,1/2-Y,-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 16.17024 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 51.06731 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 28.77698 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 51.06731 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 16.17024 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 28.77698 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 600 REMARK 600 HETEROGEN REMARK 600 CA: FOUR CALCIUM IONS ARE BOUND TO TNC LOOPS. THREE OTHERS REMARK 600 ARE BOUND IN CRYSTAL CONTACTS. REMARK 850 REMARK 850 CORRECTION BEFORE RELEASE REMARK 850 ORIGINAL DEPOSITION REVISED PRIOR TO RELEASE REMARK 850 DATE REVISED: 04-NOV-1997 TRACKING NUMBER: T12998 REMARK 999 REMARK 999 SEQUENCE REMARK 999 1TN4 SWS P02586 158 - 159 NOT IN ATOMS LIST REMARK 999 REMARK 999 THE DATABASE SEQUENCE INCLUDES THE N-TERMINAL METHIONINE, REMARK 999 WHICH WAS CLEAVED IN THIS STRUCTURE. DBREF 1TN4 1 157 SWS P02586 TPCS_RABIT 1 157 SEQADV 1TN4 LEU 98 SWS P02586 CYS 98 ENGINEERED SEQRES 1 159 THR ASP GLN GLN ALA GLU ALA ARG SER TYR LEU SER GLU SEQRES 2 159 GLU MET ILE ALA GLU PHE LYS ALA ALA PHE ASP MET PHE SEQRES 3 159 ASP ALA ASP GLY GLY GLY ASP ILE SER VAL LYS GLU LEU SEQRES 4 159 GLY THR VAL MET ARG MET LEU GLY GLN THR PRO THR LYS SEQRES 5 159 GLU GLU LEU ASP ALA ILE ILE GLU GLU VAL ASP GLU ASP SEQRES 6 159 GLY SER GLY THR ILE ASP PHE GLU GLU PHE LEU VAL MET SEQRES 7 159 MET VAL ARG GLN MET LYS GLU ASP ALA LYS GLY LYS SER SEQRES 8 159 GLU GLU GLU LEU ALA GLU LEU PHE ARG ILE PHE ASP ARG SEQRES 9 159 ASN ALA ASP GLY TYR ILE ASP ALA GLU GLU LEU ALA GLU SEQRES 10 159 ILE PHE ARG ALA SER GLY GLU HIS VAL THR ASP GLU GLU SEQRES 11 159 ILE GLU SER LEU MET LYS ASP GLY ASP LYS ASN ASN ASP SEQRES 12 159 GLY ARG ILE ASP PHE ASP GLU PHE LEU LYS MET MET GLU SEQRES 13 159 GLY VAL GLN HET CA 1 1 HET CA 2 1 HET CA 3 1 HET CA 4 1 HET CA 5 1 HET CA 6 1 HET CA 7 1 HETNAM CA CALCIUM ION FORMUL 2 CA 7(CA1 2+) FORMUL 3 HOH *181(H2 O1) HELIX 1 1 ASP 2 TYR 10 1 9 HELIX 2 2 GLU 13 PHE 26 1 14 HELIX 3 3 VAL 36 LEU 46 1 11 HELIX 4 4 LYS 52 VAL 62 1 11 HELIX 5 5 PHE 72 PHE 102 1 31 HELIX 6 6 ALA 112 ALA 121 1 10 HELIX 7 7 ASP 128 GLY 138 1 11 HELIX 8 8 PHE 148 MET 155 1 8 SHEET 1 A 2 TYR 109 ASP 111 0 SHEET 2 A 2 ARG 145 ASP 147 -1 N ILE 146 O ILE 110 LINK CA CA 1 OD1 ASP 27 LINK CA CA 3 O TYR 109 LINK CA CA 6 O HIS 125 CRYST1 32.340 57.554 102.130 90.00 90.00 90.00 P 21 21 21 4 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.030921 0.000000 0.000000 0.00000 SCALE2 0.000000 0.017375 0.000000 0.00000 SCALE3 0.000000 0.000000 0.009791 0.00000 (ATOM LINES ARE NOT SHOWN.) END