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*** GENE REGULATION/RNA 27-FEB-04 1SI3 ***elNémo ID: 220814071015109309Job options:ID = 220814071015109309 JOBID = GENE REGULATION/RNA 27-FEB-04 1SI3 USERID = unknown PRIVAT = 0 NMODES = 5 DQMIN = -100 DQMAX = 100 DQSTEP = 20 DOGRAPHS = on DOPROJMODS = 0 DORMSD = 0 NRBL = 0 CUTOFF = 0 CAONLY = 0 Input data for this run:HEADER GENE REGULATION/RNA 27-FEB-04 1SI3 TITLE CRYSTAL STRUCTURE OF THE PAZ DOMAIN OF HUMAN EIF2C1 IN TITLE 2 COMPLEX WITH A 9-MER SIRNA-LIKE DUPLEX COMPND MOL_ID: 1; COMPND 2 MOLECULE: 5'-R(*CP*GP*UP*GP*AP*CP*UP*CP*U)-3'; COMPND 3 CHAIN: B; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: EUKARYOTIC TRANSLATION INITIATION FACTOR 2C 1; COMPND 7 CHAIN: A; COMPND 8 FRAGMENT: PAZ DOMAIN (RESIDUES 225-369); COMPND 9 SYNONYM: EIF2C 1, EIF-2C 1, PUTATIVE RNA-BINDING PROTEIN COMPND 10 Q99, ARGONAUTE1; COMPND 11 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 MOL_ID: 2; SOURCE 4 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 5 ORGANISM_COMMON: HUMAN; SOURCE 6 ORGANISM_TAXID: 9606; SOURCE 7 GENE: EIF2C1; SOURCE 8 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 10 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 11 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 12 EXPRESSION_SYSTEM_PLASMID: PET19B KEYWDS PROTEIN-RNA COMPLEX, RNA INTERFERENCE, DOUBLE HELIX, KEYWDS 2 OVERHANG, GENE REGULATION/RNA COMPLEX EXPDTA X-RAY DIFFRACTION AUTHOR K.YE,J.B.MA,D.PATEL REVDAT 2 24-FEB-09 1SI3 1 VERSN REVDAT 1 25-MAY-04 1SI3 0 JRNL AUTH J.B.MA,K.YE,D.J.PATEL JRNL TITL STRUCTURAL BASIS FOR OVERHANG-SPECIFIC SMALL JRNL TITL 2 INTERFERING RNA RECOGNITION BY THE PAZ DOMAIN. JRNL REF NATURE V. 429 318 2004 JRNL REFN ISSN 0028-0836 JRNL PMID 15152257 JRNL DOI 10.1038/NATURE02519 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 2.60 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNS 1.1 REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- REMARK 3 : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU, REMARK 3 : READ,RICE,SIMONSON,WARREN REMARK 3 REMARK 3 REFINEMENT TARGET : ENGH & HUBER REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.60 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 19.83 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 93.6 REMARK 3 NUMBER OF REFLECTIONS : 5908 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING SET) : 0.247 REMARK 3 FREE R VALUE : 0.304 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 10.000 REMARK 3 FREE R VALUE TEST SET COUNT : 593 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : 0.012 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 10 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 2.60 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.69 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 89.80 REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 503 REMARK 3 BIN R VALUE (WORKING SET) : 0.3960 REMARK 3 BIN FREE R VALUE : 0.5010 REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 10.30 REMARK 3 BIN FREE R VALUE TEST SET COUNT : 58 REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : 0.066 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 977 REMARK 3 NUCLEIC ACID ATOMS : 185 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 15 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 59.20 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 58.90 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 3.73000 REMARK 3 B22 (A**2) : 3.73000 REMARK 3 B33 (A**2) : -7.47000 REMARK 3 B12 (A**2) : 4.90000 REMARK 3 B13 (A**2) : 0.00000 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.41 REMARK 3 ESD FROM SIGMAA (A) : 0.48 REMARK 3 LOW RESOLUTION CUTOFF (A) : 5.00 REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : 0.59 REMARK 3 ESD FROM C-V SIGMAA (A) : 0.58 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.008 REMARK 3 BOND ANGLES (DEGREES) : 1.20 REMARK 3 DIHEDRAL ANGLES (DEGREES) : 21.00 REMARK 3 IMPROPER ANGLES (DEGREES) : 1.17 REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : RESTRAINED REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : 1.600 ; 1.500 REMARK 3 MAIN-CHAIN ANGLE (A**2) : 2.770 ; 2.000 REMARK 3 SIDE-CHAIN BOND (A**2) : 1.900 ; 2.000 REMARK 3 SIDE-CHAIN ANGLE (A**2) : 3.000 ; 2.500 REMARK 3 REMARK 3 BULK SOLVENT MODELING. REMARK 3 METHOD USED : FLAT MODEL REMARK 3 KSOL : 0.32 REMARK 3 BSOL : 35.01 REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : PROTEIN_REP.PARAM REMARK 3 PARAMETER FILE 2 : DNA-RNA_REP.PARAM REMARK 3 PARAMETER FILE 3 : WATER_REP.PARAM REMARK 3 PARAMETER FILE 4 : ION.PARAM REMARK 3 PARAMETER FILE 5 : NULL REMARK 3 TOPOLOGY FILE 1 : PROTEIN.TOP REMARK 3 TOPOLOGY FILE 2 : DNA-RNA.TOP REMARK 3 TOPOLOGY FILE 3 : WATER.TOP REMARK 3 TOPOLOGY FILE 4 : ION.TOP REMARK 3 TOPOLOGY FILE 5 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1SI3 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-MAR-04. REMARK 100 THE RCSB ID CODE IS RCSB021726. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 18-OCT-03 REMARK 200 TEMPERATURE (KELVIN) : 100.0 REMARK 200 PH : 7.60 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 19-BM REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.9796 REMARK 200 MONOCHROMATOR : SI 111 REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MARRESEARCH REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 6431 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.600 REMARK 200 RESOLUTION RANGE LOW (A) : 20.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 99.9 REMARK 200 DATA REDUNDANCY : 12.600 REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : 0.11500 REMARK 200 FOR THE DATA SET : 28.6000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.60 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.69 REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0 REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : 0.66300 REMARK 200 FOR SHELL : 3.400 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SAD REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SAD REMARK 200 SOFTWARE USED: CNS 1.1 REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 50.00 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.49 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: PEG 1000, POTASSIUM CHLORIDE, HEPES REMARK 280 -NAOH, DITHIOTHREITOL, PH 7.60, VAPOR DIFFUSION, HANGING DROP, REMARK 280 TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 64 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -Y,X-Y,Z+1/3 REMARK 290 3555 -X+Y,-X,Z+2/3 REMARK 290 4555 -X,-Y,Z REMARK 290 5555 Y,-X+Y,Z+1/3 REMARK 290 6555 X-Y,X,Z+2/3 REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS 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 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 11.64433 REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 23.28867 REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 5 0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 5 -0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 11.64433 REMARK 290 SMTRY1 6 0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 6 0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 23.28867 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 300 REMARK: THE BIOLOGICAL ASSEMBLE CONSISTS OF TWO PAZ DOMAINS REMARK 300 BOUND TO EACH END OF A 9-MER SIRNA-LIKE DUPLEX GENERATED FROM REMARK 300 THE PROTEIN MONOMER AND THE 9-MER SINGLE STRANDED RNA IN THE REMARK 300 ASYMMETRIC UNIT BY THE OPERATION: -X+1,-Y+2,Z. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 BIOMT1 2 -1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 2 0.000000 -1.000000 0.000000 172.85694 REMARK 350 BIOMT3 2 0.000000 0.000000 1.000000 0.00000 REMARK 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 REMARK 465 M RES C SSSEQI REMARK 465 GLY A 221 REMARK 465 SER A 222 REMARK 465 HIS A 223 REMARK 465 LEU A 296 REMARK 465 GLU A 297 REMARK 465 SER A 298 REMARK 465 GLY A 299 REMARK 465 GLN A 300 REMARK 465 THR A 301 REMARK 465 CYS A 350 REMARK 465 ILE A 351 REMARK 465 LYS A 352 REMARK 465 LYS A 353 REMARK 465 LEU A 354 REMARK 465 THR A 355 REMARK 465 ASP A 356 REMARK 465 ASN A 357 REMARK 465 GLN A 358 REMARK 465 THR A 359 REMARK 465 SER A 360 REMARK 465 THR A 361 REMARK 465 MSE A 362 REMARK 465 ILE A 363 REMARK 465 LYS A 364 REMARK 465 ALA A 365 REMARK 465 THR A 366 REMARK 465 ALA A 367 REMARK 465 ARG A 368 REMARK 465 SER A 369 REMARK 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS(M=MODEL NUMBER; REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 470 I=INSERTION CODE): REMARK 470 M RES CSSEQI ATOMS REMARK 470 MSE A 224 CG SE CE REMARK 470 GLN A 295 CG CD OE1 NE2 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 ASN A 240 38.44 -92.47 REMARK 500 PRO A 245 29.75 -79.10 REMARK 500 ASN A 281 171.60 176.21 REMARK 500 LYS A 333 -16.11 -160.35 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 U B 407 0.07 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1SI2 RELATED DB: PDB DBREF 1SI3 A 225 369 UNP Q9UL18 I2C1_HUMAN 225 369 DBREF 1SI3 B 401 409 PDB 1SI3 1SI3 401 409 SEQADV 1SI3 GLY A 221 UNP Q9UL18 CLONING ARTIFACT SEQADV 1SI3 SER A 222 UNP Q9UL18 CLONING ARTIFACT SEQADV 1SI3 HIS A 223 UNP Q9UL18 CLONING ARTIFACT SEQADV 1SI3 MSE A 224 UNP Q9UL18 CLONING ARTIFACT SEQADV 1SI3 MSE A 232 UNP Q9UL18 MET 232 MODIFIED RESIDUE SEQADV 1SI3 MSE A 273 UNP Q9UL18 MET 273 MODIFIED RESIDUE SEQADV 1SI3 MSE A 362 UNP Q9UL18 MET 362 MODIFIED RESIDUE SEQRES 1 B 9 C G U G A C U C U SEQRES 1 A 149 GLY SER HIS MSE ALA GLN PRO VAL ILE GLU PHE MSE CYS SEQRES 2 A 149 GLU VAL LEU ASP ILE ARG ASN ILE ASP GLU GLN PRO LYS SEQRES 3 A 149 PRO LEU THR ASP SER GLN ARG VAL ARG PHE THR LYS GLU SEQRES 4 A 149 ILE LYS GLY LEU LYS VAL GLU VAL THR HIS CYS GLY GLN SEQRES 5 A 149 MSE LYS ARG LYS TYR ARG VAL CYS ASN VAL THR ARG ARG SEQRES 6 A 149 PRO ALA SER HIS GLN THR PHE PRO LEU GLN LEU GLU SER SEQRES 7 A 149 GLY GLN THR VAL GLU CYS THR VAL ALA GLN TYR PHE LYS SEQRES 8 A 149 GLN LYS TYR ASN LEU GLN LEU LYS TYR PRO HIS LEU PRO SEQRES 9 A 149 CYS LEU GLN VAL GLY GLN GLU GLN LYS HIS THR TYR LEU SEQRES 10 A 149 PRO LEU GLU VAL CYS ASN ILE VAL ALA GLY GLN ARG CYS SEQRES 11 A 149 ILE LYS LYS LEU THR ASP ASN GLN THR SER THR MSE ILE SEQRES 12 A 149 LYS ALA THR ALA ARG SER MODRES 1SI3 MSE A 224 MET SELENOMETHIONINE MODRES 1SI3 MSE A 232 MET SELENOMETHIONINE MODRES 1SI3 MSE A 273 MET SELENOMETHIONINE HET MSE A 224 5 HET MSE A 232 8 HET MSE A 273 8 HETNAM MSE SELENOMETHIONINE FORMUL 2 MSE 3(C5 H11 N O2 SE) FORMUL 3 HOH *15(H2 O) HELIX 1 1 VAL A 228 ASP A 237 1 10 HELIX 2 2 THR A 249 LYS A 261 1 13 HELIX 3 3 VAL A 306 LYS A 313 1 8 SHEET 1 A 6 GLN A 226 PRO A 227 0 SHEET 2 A 6 CYS A 342 ILE A 344 -1 O ILE A 344 N GLN A 226 SHEET 3 A 6 LYS A 264 VAL A 267 -1 N GLU A 266 O ASN A 343 SHEET 4 A 6 LYS A 276 PRO A 286 -1 O TYR A 277 N VAL A 265 SHEET 5 A 6 PRO A 324 VAL A 328 -1 O CYS A 325 N THR A 283 SHEET 6 A 6 THR A 335 PRO A 338 -1 O LEU A 337 N LEU A 326 SHEET 1 B 2 THR A 291 PRO A 293 0 SHEET 2 B 2 GLU A 303 THR A 305 -1 O CYS A 304 N PHE A 292 LINK C MSE A 224 N ALA A 225 1555 1555 1.33 LINK C PHE A 231 N MSE A 232 1555 1555 1.33 LINK C MSE A 232 N CYS A 233 1555 1555 1.33 LINK C GLN A 272 N MSE A 273 1555 1555 1.32 LINK C MSE A 273 N LYS A 274 1555 1555 1.33 CRYST1 99.799 99.799 34.933 90.00 90.00 120.00 P 64 6 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 0.010020 0.005785 0.000000 0.00000 SCALE2 0.000000 0.011570 0.000000 0.00000 SCALE3 0.000000 0.000000 0.028626 0.00000 ATOM 1 O5' C B 401 -5.697 85.680 3.624 1.00 63.33 O ATOM 2 C5' C B 401 -6.393 84.924 4.607 1.00 60.47 C ATOM 3 C4' C B 401 -7.474 84.091 3.959 1.00 59.60 C ATOM 4 O4' C B 401 -8.475 84.963 3.367 1.00 59.55 O ATOM 5 C3' C B 401 -7.054 83.220 2.787 1.00 58.67 C ATOM 6 O3' C B 401 -6.384 82.034 3.198 1.00 57.85 O ATOM 7 C2' C B 401 -8.396 82.940 2.120 1.00 59.15 C ATOM 8 O2' C B 401 -9.160 81.924 2.742 1.00 58.65 O ATOM 9 C1' C B 401 -9.093 84.294 2.277 1.00 59.73 C ATOM 10 N1 C B 401 -8.933 85.111 1.068 1.00 59.81 N ATOM 11 C2 C B 401 -9.708 84.796 -0.053 1.00 59.25 C ATOM 12 O2 C B 401 -10.532 83.885 0.032 1.00 60.09 O ATOM 13 N3 C B 401 -9.541 85.495 -1.193 1.00 60.40 N ATOM 14 C4 C B 401 -8.652 86.491 -1.241 1.00 61.36 C ATOM 15 N4 C B 401 -8.518 87.152 -2.396 1.00 61.16 N ATOM 16 C5 C B 401 -7.859 86.852 -0.104 1.00 60.63 C ATOM 17 C6 C B 401 -8.034 86.142 1.021 1.00 59.90 C ATOM 18 P G B 402 -5.236 81.392 2.258 1.00 58.18 P ATOM 19 O1P G B 402 -4.731 80.198 2.987 1.00 59.06 O ATOM 20 O2P G B 402 -4.273 82.450 1.833 1.00 56.71 O ATOM 21 O5' G B 402 -6.031 80.884 0.971 1.00 55.55 O ATOM 22 C5' G B 402 -6.908 79.766 1.053 1.00 54.41 C ATOM 23 C4' G B 402 -7.522 79.479 -0.297 1.00 54.07 C ATOM 24 O4' G B 402 -8.422 80.559 -0.656 1.00 54.21 O ATOM 25 C3' G B 402 -6.551 79.401 -1.463 1.00 53.33 C ATOM 26 O3' G B 402 -5.962 78.120 -1.594 1.00 53.33 O ATOM 27 C2' G B 402 -7.446 79.717 -2.649 1.00 53.26 C ATOM 28 O2' G B 402 -8.205 78.611 -3.099 1.00 52.95 O ATOM 29 C1' G B 402 -8.344 80.800 -2.052 1.00 53.85 C ATOM 30 N9 G B 402 -7.756 82.116 -2.242 1.00 54.58 N ATOM 31 C8 G B 402 -7.199 82.920 -1.279 1.00 55.06 C ATOM 32 N7 G B 402 -6.730 84.038 -1.755 1.00 55.67 N ATOM 33 C5 G B 402 -6.999 83.970 -3.115 1.00 55.65 C ATOM 34 C6 G B 402 -6.725 84.896 -4.153 1.00 55.97 C ATOM 35 O6 G B 402 -6.174 85.995 -4.076 1.00 55.99 O ATOM 36 N1 G B 402 -7.171 84.427 -5.384 1.00 56.03 N ATOM 37 C2 G B 402 -7.802 83.224 -5.589 1.00 54.30 C ATOM 38 N2 G B 402 -8.160 82.953 -6.844 1.00 53.31 N ATOM 39 N3 G B 402 -8.062 82.354 -4.632 1.00 54.55 N ATOM 40 C4 G B 402 -7.635 82.790 -3.428 1.00 54.76 C ATOM 41 P U B 403 -4.478 77.996 -2.182 1.00 54.17 P ATOM 42 O1P U B 403 -4.033 76.597 -1.986 1.00 55.30 O ATOM 43 O2P U B 403 -3.665 79.102 -1.630 1.00 54.82 O ATOM 44 O5' U B 403 -4.644 78.292 -3.739 1.00 54.11 O ATOM 45 C5' U B 403 -5.493 77.502 -4.559 1.00 53.84 C ATOM 46 C4' U B 403 -5.596 78.119 -5.937 1.00 55.59 C ATOM 47 O4' U B 403 -6.225 79.427 -5.822 1.00 55.61 O ATOM 48 C3' U B 403 -4.280 78.388 -6.663 1.00 55.77 C ATOM 49 O3' U B 403 -3.828 77.227 -7.362 1.00 56.95 O ATOM 50 C2' U B 403 -4.679 79.504 -7.625 1.00 55.16 C ATOM 51 O2' U B 403 -5.367 79.042 -8.764 1.00 54.56 O ATOM 52 C1' U B 403 -5.659 80.311 -6.772 1.00 55.43 C ATOM 53 N1 U B 403 -5.027 81.420 -6.047 1.00 56.06 N ATOM 54 C2 U B 403 -4.801 82.587 -6.743 1.00 56.25 C ATOM 55 O2 U B 403 -5.088 82.715 -7.909 1.00 56.24 O ATOM 56 N3 U B 403 -4.224 83.598 -6.016 1.00 57.73 N ATOM 57 C4 U B 403 -3.854 83.557 -4.686 1.00 58.26 C ATOM 58 O4 U B 403 -3.428 84.580 -4.145 1.00 58.17 O ATOM 59 C5 U B 403 -4.108 82.303 -4.035 1.00 57.15 C ATOM 60 C6 U B 403 -4.674 81.303 -4.722 1.00 55.91 C ATOM 61 P G B 404 -2.260 76.864 -7.393 1.00 58.57 P ATOM 62 O1P G B 404 -2.086 75.427 -7.723 1.00 58.07 O ATOM 63 O2P G B 404 -1.671 77.404 -6.148 1.00 57.53 O ATOM 64 O5' G B 404 -1.674 77.719 -8.595 1.00 60.09 O ATOM 65 C5' G B 404 -2.101 77.485 -9.928 1.00 60.47 C ATOM 66 C4' G B 404 -1.831 78.700 -10.770 1.00 60.55 C ATOM 67 O4' G B 404 -2.664 79.790 -10.294 1.00 60.74 O ATOM 68 C3' G B 404 -0.414 79.252 -10.682 1.00 59.71 C ATOM 69 O3' G B 404 0.492 78.554 -11.537 1.00 57.96 O ATOM 70 C2' G B 404 -0.623 80.699 -11.102 1.00 60.47 C ATOM 71 O2' G B 404 -0.731 80.853 -12.501 1.00 59.11 O ATOM 72 C1' G B 404 -1.957 81.011 -10.414 1.00 62.06 C ATOM 73 N9 G B 404 -1.723 81.548 -9.077 1.00 65.94 N ATOM 74 C8 G B 404 -1.617 80.877 -7.879 1.00 67.93 C ATOM 75 N7 G B 404 -1.330 81.665 -6.874 1.00 68.26 N ATOM 76 C5 G B 404 -1.263 82.926 -7.447 1.00 70.93 C ATOM 77 C6 G B 404 -0.974 84.198 -6.870 1.00 72.43 C ATOM 78 O6 G B 404 -0.720 84.480 -5.691 1.00 72.51 O ATOM 79 N1 G B 404 -0.996 85.201 -7.830 1.00 74.06 N ATOM 80 C2 G B 404 -1.263 85.007 -9.168 1.00 73.95 C ATOM 81 N2 G B 404 -1.220 86.088 -9.951 1.00 73.06 N ATOM 82 N3 G B 404 -1.541 83.846 -9.707 1.00 71.15 N ATOM 83 C4 G B 404 -1.520 82.860 -8.803 1.00 69.01 C ATOM 84 P A B 405 2.052 78.619 -11.224 1.00 55.36 P ATOM 85 O1P A B 405 2.722 77.736 -12.200 1.00 58.21 O ATOM 86 O2P A B 405 2.236 78.388 -9.777 1.00 56.16 O ATOM 87 O5' A B 405 2.421 80.128 -11.560 1.00 56.30 O ATOM 88 C5' A B 405 2.156 80.660 -12.853 1.00 56.11 C ATOM 89 C4' A B 405 2.791 82.019 -13.004 1.00 56.20 C ATOM 90 O4' A B 405 1.977 83.029 -12.358 1.00 54.76 O ATOM 91 C3' A B 405 4.163 82.201 -12.373 1.00 56.22 C ATOM 92 O3' A B 405 5.220 81.679 -13.167 1.00 55.57 O ATOM 93 C2' A B 405 4.251 83.715 -12.287 1.00 56.29 C ATOM 94 O2' A B 405 4.593 84.292 -13.533 1.00 56.24 O ATOM 95 C1' A B 405 2.815 84.074 -11.890 1.00 56.13 C ATOM 96 N9 A B 405 2.670 84.169 -10.436 1.00 57.96 N ATOM 97 C8 A B 405 2.048 83.292 -9.580 1.00 57.66 C ATOM 98 N7 A B 405 2.117 83.645 -8.320 1.00 57.75 N ATOM 99 C5 A B 405 2.828 84.838 -8.344 1.00 58.02 C ATOM 100 C6 A B 405 3.240 85.724 -7.324 1.00 57.54 C ATOM 101 N6 A B 405 3.004 85.527 -6.025 1.00 55.09 N ATOM 102 N1 A B 405 3.917 86.832 -7.692 1.00 58.06 N ATOM 103 C2 A B 405 4.169 87.027 -8.994 1.00 58.87 C ATOM 104 N3 A B 405 3.841 86.270 -10.040 1.00 58.26 N ATOM 105 C4 A B 405 3.167 85.177 -9.642 1.00 57.94 C ATOM 106 P C B 406 6.674 81.475 -12.512 1.00 57.38 P ATOM 107 O1P C B 406 7.501 80.710 -13.490 1.00 57.02 O ATOM 108 O2P C B 406 6.510 80.955 -11.130 1.00 55.41 O ATOM 109 O5' C B 406 7.263 82.952 -12.387 1.00 57.30 O ATOM 110 C5' C B 406 7.521 83.745 -13.539 1.00 58.42 C ATOM 111 C4' C B 406 8.270 84.995 -13.149 1.00 59.06 C ATOM 112 O4' C B 406 7.423 85.826 -12.313 1.00 59.62 O ATOM 113 C3' C B 406 9.495 84.745 -12.298 1.00 59.85 C ATOM 114 O3' C B 406 10.617 84.425 -13.095 1.00 60.54 O ATOM 115 C2' C B 406 9.653 86.065 -11.557 1.00 59.58 C ATOM 116 O2' C B 406 10.262 87.072 -12.339 1.00 59.63 O ATOM 117 C1' C B 406 8.194 86.424 -11.282 1.00 59.43 C ATOM 118 N1 C B 406 7.692 85.923 -9.986 1.00 59.83 N ATOM 119 C2 C B 406 7.503 86.828 -8.928 1.00 59.43 C ATOM 120 O2 C B 406 7.767 88.025 -9.107 1.00 60.07 O ATOM 121 N3 C B 406 7.033 86.373 -7.741 1.00 58.13 N ATOM 122 C4 C B 406 6.750 85.080 -7.587 1.00 57.08 C ATOM 123 N4 C B 406 6.273 84.681 -6.408 1.00 53.47 N ATOM 124 C5 C B 406 6.938 84.138 -8.639 1.00 59.37 C ATOM 125 C6 C B 406 7.408 84.599 -9.811 1.00 59.72 C ATOM 126 P U B 407 11.730 83.443 -12.506 1.00 63.20 P ATOM 127 O1P U B 407 12.651 83.052 -13.606 1.00 62.72 O ATOM 128 O2P U B 407 11.024 82.396 -11.722 1.00 63.52 O ATOM 129 O5' U B 407 12.534 84.358 -11.486 1.00 65.08 O ATOM 130 C5' U B 407 13.306 85.456 -11.953 1.00 66.03 C ATOM 131 C4' U B 407 13.815 86.268 -10.793 1.00 66.16 C ATOM 132 O4' U B 407 12.714 86.961 -10.158 1.00 67.00 O ATOM 133 C3' U B 407 14.444 85.488 -9.654 1.00 66.83 C ATOM 134 O3' U B 407 15.776 85.113 -9.994 1.00 66.83 O ATOM 135 C2' U B 407 14.373 86.503 -8.511 1.00 67.64 C ATOM 136 O2' U B 407 15.430 87.442 -8.479 1.00 68.28 O ATOM 137 C1' U B 407 13.056 87.234 -8.810 1.00 68.35 C ATOM 138 N1 U B 407 11.954 86.808 -7.932 1.00 71.08 N ATOM 139 C2 U B 407 11.397 87.757 -7.083 1.00 72.09 C ATOM 140 O2 U B 407 11.720 88.934 -7.095 1.00 73.59 O ATOM 141 N3 U B 407 10.451 87.273 -6.215 1.00 71.84 N ATOM 142 C4 U B 407 10.005 85.977 -6.114 1.00 71.15 C ATOM 143 O4 U B 407 9.268 85.671 -5.179 1.00 72.04 O ATOM 144 C5 U B 407 10.583 85.069 -7.058 1.00 71.33 C ATOM 145 C6 U B 407 11.511 85.504 -7.914 1.00 71.63 C ATOM 146 P C B 408 16.494 83.890 -9.234 1.00 68.35 P ATOM 147 O1P C B 408 16.488 84.179 -7.776 1.00 66.55 O ATOM 148 O2P C B 408 17.788 83.643 -9.919 1.00 67.57 O ATOM 149 O5' C B 408 15.582 82.615 -9.560 1.00 69.14 O ATOM 150 C5' C B 408 14.596 82.153 -8.638 1.00 67.82 C ATOM 151 C4' C B 408 13.931 80.886 -9.145 1.00 67.03 C ATOM 152 O4' C B 408 13.459 81.079 -10.505 1.00 68.00 O ATOM 153 C3' C B 408 14.773 79.626 -9.262 1.00 65.57 C ATOM 154 O3' C B 408 14.901 78.968 -8.009 1.00 61.33 O ATOM 155 C2' C B 408 13.933 78.764 -10.201 1.00 66.59 C ATOM 156 O2' C B 408 12.895 78.089 -9.532 1.00 66.99 O ATOM 157 C1' C B 408 13.307 79.811 -11.124 1.00 68.74 C ATOM 158 N1 C B 408 13.901 79.838 -12.472 1.00 71.96 N ATOM 159 C2 C B 408 13.446 78.906 -13.429 1.00 74.06 C ATOM 160 O2 C B 408 12.564 78.095 -13.111 1.00 76.67 O ATOM 161 N3 C B 408 13.976 78.917 -14.667 1.00 74.37 N ATOM 162 C4 C B 408 14.921 79.807 -14.976 1.00 75.21 C ATOM 163 N4 C B 408 15.414 79.785 -16.218 1.00 75.46 N ATOM 164 C5 C B 408 15.404 80.762 -14.026 1.00 74.20 C ATOM 165 C6 C B 408 14.872 80.740 -12.798 1.00 72.47 C ATOM 166 P U B 409 16.228 78.135 -7.695 1.00 59.43 P ATOM 167 O1P U B 409 16.202 77.642 -6.300 1.00 57.47 O ATOM 168 O2P U B 409 17.354 78.993 -8.154 1.00 60.95 O ATOM 169 O5' U B 409 16.143 76.876 -8.665 1.00 58.57 O ATOM 170 C5' U B 409 15.363 75.739 -8.321 1.00 57.58 C ATOM 171 C4' U B 409 15.257 74.799 -9.497 1.00 56.89 C ATOM 172 O4' U B 409 14.746 75.530 -10.638 1.00 57.97 O ATOM 173 C3' U B 409 16.558 74.210 -10.007 1.00 56.29 C ATOM 174 O3' U B 409 17.016 73.106 -9.236 1.00 56.09 O ATOM 175 C2' U B 409 16.202 73.826 -11.434 1.00 56.89 C ATOM 176 O2' U B 409 15.516 72.601 -11.524 1.00 56.51 O ATOM 177 C1' U B 409 15.274 74.974 -11.833 1.00 58.92 C ATOM 178 N1 U B 409 15.996 76.028 -12.557 1.00 61.92 N ATOM 179 C2 U B 409 15.704 76.197 -13.891 1.00 63.56 C ATOM 180 O2 U B 409 14.868 75.522 -14.478 1.00 62.92 O ATOM 181 N3 U B 409 16.428 77.184 -14.516 1.00 65.35 N ATOM 182 C4 U B 409 17.392 77.997 -13.948 1.00 63.97 C ATOM 183 O4 U B 409 17.947 78.852 -14.639 1.00 63.44 O ATOM 184 C5 U B 409 17.631 77.761 -12.562 1.00 63.00 C ATOM 185 C6 U B 409 16.942 76.813 -11.928 1.00 62.47 C TER 186 U B 409 CONECT 187 188 CONECT 188 187 189 191 CONECT 189 188 190 192 CONECT 190 189 CONECT 191 188 CONECT 192 189 CONECT 239 248 CONECT 248 239 249 CONECT 249 248 250 252 CONECT 250 249 251 256 CONECT 251 250 CONECT 252 249 253 CONECT 253 252 254 CONECT 254 253 255 CONECT 255 254 CONECT 256 250 CONECT 571 578 CONECT 578 571 579 CONECT 579 578 580 582 CONECT 580 579 581 586 CONECT 581 580 CONECT 582 579 583 CONECT 583 582 584 CONECT 584 583 585 CONECT 585 584 CONECT 586 580 MASTER 317 0 3 3 8 0 0 6 1177 2 26 13 END If you find results from this site helpful for your research, please cite one of our papers:
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