HEADER NEURAL ADHESION MOLECULE 27-AUG-94 1CFB 1CFB 2 COMPND DROSOPHILA NEUROGLIAN (CHYMOTRYPTIC FRAGMENT CONTAINING THE 1CFB 3 COMPND 2 TWO AMINO PROXIMAL FIBRONECTIN TYPE III REPEATS 1CFB 4 COMPND 3 (RESIDUES 610 - 814)) 1CFB 5 SOURCE (DROSOPHILA MELANOGASTER) RECOMBINANT FORM AS SECRETED 1CFB 6 SOURCE 2 FROM DROSOPHILA S2 CELLS 1CFB 7 AUTHOR A.H.HUBER,Y.E.WANG,A.J.BIEBER,P.J.BJORKMAN 1CFB 8 REVDAT 1 30-NOV-94 1CFB 0 1CFB 9 JRNL AUTH A.H.HUBER,Y.E.WANG,A.J.BIEBER,P.J.BJORKMAN 1CFB 10 JRNL TITL CRYSTAL STRUCTURE OF TANDEM TYPE III FIBRONECTIN 1CFB 11 JRNL TITL 2 DOMAINS FROM DROSOPHILA NEUROGLIAN AT 2.0 ANGSTROMS 1CFB 12 JRNL REF NEURON V. 12 717 1994 1CFB 13 JRNL REFN ASTM NERNET US ISSN 0896-6273 2038 1CFB 14 REMARK 1 1CFB 15 REMARK 1 REFERENCE 1 1CFB 16 REMARK 1 AUTH A.J.BIEBER,P.M.SNOW,M.HORTSCH,N.H.PATEL,J.R.JACOBS, 1CFB 17 REMARK 1 AUTH 2 Z.R.TRAQUINA,J.SCHILLING,C.S.GOODMAN 1CFB 18 REMARK 1 TITL DROSOPHILA NEUROGLIAN: A MEMBER OF THE 1CFB 19 REMARK 1 TITL 2 IMMUNOGLOBULIN SUPERFAMILY WITH EXTENSIVE HOMOLOGY 1CFB 20 REMARK 1 TITL 3 TO THE VERTEBRATE NEURAL ADHESION MOLECULE L1 1CFB 21 REMARK 1 REF CELL(CAMBRIDGE,MASS.) V. 59 447 1989 1CFB 22 REMARK 1 REFN ASTM CELLB5 US ISSN 0092-8674 0998 1CFB 23 REMARK 2 1CFB 24 REMARK 2 RESOLUTION. 2.0 ANGSTROMS. 1CFB 25 REMARK 3 1CFB 26 REMARK 3 REFINEMENT. 1CFB 27 REMARK 3 PROGRAM X-PLOR 1CFB 28 REMARK 3 AUTHORS BRUNGER 1CFB 29 REMARK 3 R VALUE 0.202 1CFB 30 REMARK 3 RMSD BOND DISTANCES 0.015 ANGSTROMS 1CFB 31 REMARK 3 RMSD BOND ANGLES 1.9 DEGREES 1CFB 32 REMARK 3 1CFB 33 REMARK 3 NUMBER OF REFLECTIONS 45766 1CFB 34 REMARK 3 RESOLUTION RANGE 5.0 - 2.0 ANGSTROMS 1CFB 35 REMARK 3 DATA CUTOFF NONE 1CFB 36 REMARK 3 PERCENT COMPLETION 99 1CFB 37 REMARK 3 1CFB 38 REMARK 3 NUMBER OF PROTEIN ATOMS 1630 1CFB 39 REMARK 3 NUMBER OF NUCLEIC ACID ATOMS 0 1CFB 40 REMARK 3 NUMBER OF SOLVENT ATOMS 237 1CFB 41 REMARK 3 1CFB 42 REMARK 3 UTILIZED CONJUGATE GRADIENT TYPE ENERGY MINIMIZATION AS 1CFB 43 REMARK 3 IMPLEMENTED BY A.T. BRUNGER (PROGRAM *X-PLOR*). NO 1CFB 44 REMARK 3 STANDARD DEVIATION CUTOFF WAS APPLIED TO THE DATA AND A 1CFB 45 REMARK 3 RANDOMLY SELECTED 10% OF THE DATA WERE EXCLUDED FROM 1CFB 46 REMARK 3 AUTOMATED REFINEMENT AND USED TO COMPUTE A "FREE" R VALUE 1CFB 47 REMARK 3 (R-FREE) THROUGHOUT REFINEMENT. A CONVENTIONAL 1CFB 48 REMARK 3 CRYSTALLOGRAPHIC R VALUE (R-CRYST) WAS COMPUTED FOR THE 1CFB 49 REMARK 3 REFLECTIONS INCLUDED IN THE REFINEMENT. FOR DATA FROM 5.O 1CFB 50 REMARK 3 TO 2.0 ANGSTROMS, R-CRYST IS 0.202 AND R-FREE IS 0.235. 1CFB 51 REMARK 3 THE NATIVE DATA SET CONSISTED OF 45,766 UNIQUE REFLECTIONS 1CFB 52 REMARK 3 (355,936 MEASUREMENTS) FROM 20 TO 1.75 ANGSTROMS AND WAS 1CFB 53 REMARK 3 99% COMPLETE TO 2.0 ANGSTROMS. 1CFB 54 REMARK 4 1CFB 55 REMARK 4 A SODIUM ION IS BOUND AT THE INTERDOMAIN INTERFACE. THE 1CFB 56 REMARK 4 SODIUM BINDING RESIDUES ARE LISTED ON *SITE* RECORDS BELOW. 1CFB 57 REMARK 5 1CFB 58 REMARK 5 AT LEAST TWO OF THE PROTEIN'S THREE POTENTIAL N-LINKED 1CFB 59 REMARK 5 GLYCOSYLATION SITES ARE UTILIZED. ELECTRON DENSITY IS 1CFB 60 REMARK 5 OBSERVED FOR TWO N-ACETYL-D-GLUCOSAMINE RESIDUES ATTACHED 1CFB 61 REMARK 5 TO ASN 652 AND ONE N-ACETYL-D-GLUCOSAMINE RESIDUE ATTACHED 1CFB 62 REMARK 5 TO ASN 683. THESE RESIDUES WERE INCLUDED IN THE 1CFB 63 REMARK 5 REFINEMENT. 1CFB 64 REMARK 6 1CFB 65 REMARK 6 SSBOND BETWEEN CYS 625 AND CYS 706 JOINS DOMAIN 1 STRANDS 1CFB 66 REMARK 6 A AND G. 1CFB 67 SEQRES 1 205 ILE VAL GLN ASP VAL PRO ASN ALA PRO LYS LEU THR GLY 1CFB 68 SEQRES 2 205 ILE THR CYS GLN ALA ASP LYS ALA GLU ILE HIS TRP GLU 1CFB 69 SEQRES 3 205 GLN GLN GLY ASP ASN ARG SER PRO ILE LEU HIS TYR THR 1CFB 70 SEQRES 4 205 ILE GLN PHE ASN THR SER PHE THR PRO ALA SER TRP ASP 1CFB 71 SEQRES 5 205 ALA ALA TYR GLU LYS VAL PRO ASN THR ASP SER SER PHE 1CFB 72 SEQRES 6 205 VAL VAL GLN MET SER PRO TRP ALA ASN TYR THR PHE ARG 1CFB 73 SEQRES 7 205 VAL ILE ALA PHE ASN LYS ILE GLY ALA SER PRO PRO SER 1CFB 74 SEQRES 8 205 ALA HIS SER ASP SER CYS THR THR GLN PRO ASP VAL PRO 1CFB 75 SEQRES 9 205 PHE LYS ASN PRO ASP ASN VAL VAL GLY GLN GLY THR GLU 1CFB 76 SEQRES 10 205 PRO ASN ASN LEU VAL ILE SER TRP THR PRO MET PRO GLU 1CFB 77 SEQRES 11 205 ILE GLU HIS ASN ALA PRO ASN PHE HIS TYR TYR VAL SER 1CFB 78 SEQRES 12 205 TRP LYS ARG ASP ILE PRO ALA ALA ALA TRP GLU ASN ASN 1CFB 79 SEQRES 13 205 ASN ILE PHE ASP TRP ARG GLN ASN ASN ILE VAL ILE ALA 1CFB 80 SEQRES 14 205 ASP GLN PRO THR PHE VAL LYS TYR LEU ILE LYS VAL VAL 1CFB 81 SEQRES 15 205 ALA ILE ASN ASP ARG GLY GLU SER ASN VAL ALA ALA GLU 1CFB 82 SEQRES 16 205 GLU VAL VAL GLY TYR SER GLY GLU ASP ARG 1CFB 83 FTNOTE 1 1CFB 84 FTNOTE 1 THE FOLLOWING RESIDUES HAVE SOME POORLY DEFINED SIDE CHAIN 1CFB 85 FTNOTE 1 ATOMS: LYS 629, LYS 693, GLU 726, LYS 754 AND LYS 789. 1CFB 86 FTNOTE 1 THESE ATOMS WERE EXCLUDED FROM REFINEMENT AND HAVE BEEN 1CFB 87 FTNOTE 1 GIVEN AN OCCUPANCY OF 0.00 AND A B VALUE OF 99.99 IN THIS 1CFB 88 FTNOTE 1 ENTRY. 1CFB 89 FTNOTE 2 1CFB 90 FTNOTE 2 THIS STRUCTURE CONTAINS SEVERAL "CLASSIC" AND "WIDE" 1CFB 91 FTNOTE 2 BETA-BULGES AS DESCRIBED BY J.S.RICHARDSON, E.D.GETZOFF AND 1CFB 92 FTNOTE 2 D.C.RICHARDSON IN "THE BETA-BULGE: A COMMON SMALL UNIT OF 1CFB 93 FTNOTE 2 NONREPETITIVE PROTEIN STRUCTURE, "PROC.NATL.ACAD.SCI. USA, 1CFB 94 FTNOTE 2 VOL. 75, PP. 2574 - 2578, 1978. 1CFB 95 FTNOTE 2 RESIDUES TYPE OF BETA-BULGE 1CFB 96 FTNOTE 2 THR 621, GLY 622 CLASSIC 1CFB 97 FTNOTE 2 LEU 645, HIS 646 CLASSIC 1CFB 98 FTNOTE 2 ALA 663, TYR 664 CLASSIC 1CFB 99 FTNOTE 2 GLU 665, LYS 666 WIDE 1CFB 100 FTNOTE 2 ASN 719, VAL 720 WIDE 1CFB 101 FTNOTE 2 ASN 746, PHE 747 WIDE 1CFB 102 HET NAG 1 14 N-ACETYL-D-GLUCOSAMINE 1CFB 103 HET NAG 2 14 N-ACETYL-D-GLUCOSAMINE 1CFB 104 HET NAG 3 14 N-ACETYL-D-GLUCOSAMINE 1CFB 105 HET SO4 4 5 SULFATE 1CFB 106 HET NA 5 1 SODIUM +1 COUNTER ION 1CFB 107 FORMUL 2 NAG 3(C8 H15 N1 O6) 1CFB 108 FORMUL 3 SO4 O4 S1 -- 1CFB 109 FORMUL 4 NA NA1 + 1CFB 110 FORMUL 5 HOH *237(H2 O1) 1CFB 111 HELIX 1 H1 SER 697 SER 705 10 POLYPROLINE II 1CFB 112 HELIX 2 H2 GLU 739 HIS 742 5 3/10 1CFB 113 HELIX 3 H3 VAL 801 GLU 804 10 POLYPROLINE II 1CFB 114 SHEET 1 1A 3 LYS 619 GLN 626 0 1CFB 115 SHEET 2 1A 3 LYS 629 GLU 635 -1 O GLU 635 N LYS 619 1CFB 116 SHEET 3 1A 3 SER 673 MET 678 -1 N PHE 674 O ILE 632 1CFB 117 SHEET 1 1B 4 TRP 660 VAL 667 0 1CFB 118 SHEET 2 1B 4 LEU 645 THR 653 -1 O PHE 651 N ASP 661 1CFB 119 SHEET 3 1B 4 ALA 682 ASN 692 -1 N PHE 691 O HIS 646 1CFB 120 SHEET 4 1B 4 CYS 706 THR 708 -1 N CYS 706 O TYR 684 1CFB 121 SHEET 1 2A 3 ASP 718 GLN 723 0 1CFB 122 SHEET 2 2A 3 ASN 729 THR 735 -1 O SER 733 N VAL 721 1CFB 123 SHEET 3 2A 3 ASN 774 ALA 778 -1 N ILE 775 O ILE 732 1CFB 124 SHEET 1 2B 4 GLU 763 ILE 767 0 1CFB 125 SHEET 2 2B 4 PRO 745 ARG 755 -1 N TYR 749 O ILE 767 1CFB 126 SHEET 3 2B 4 VAL 784 ASN 794 -1 O ILE 793 N HIS 748 1CFB 127 SHEET 4 2B 4 GLU 805 SER 810 -1 N VAL 806 O ILE 788 1CFB 128 TURN 1 A67 ASN 692 GLY 695 1CFB 129 TURN 2 B12 GLU 726 ASN 729 1CFB 130 TURN 3 B67 TYR 749 GLY 797 1CFB 131 SSBOND 1 CYS 625 CYS 706 1CFB 132 SITE 1 MBS 5 SER 679 PRO 680 ILE 740 ASN 743 1CFB 133 SITE 2 MBS 5 HOH 7 1CFB 134 CRYST1 241.800 241.800 241.800 90.00 90.00 90.00 F 4 3 2 96 1CFB 135 ORIGX1 1.000000 0.000000 0.000000 0.00000 1CFB 136 ORIGX2 0.000000 1.000000 0.000000 0.00000 1CFB 137 ORIGX3 0.000000 0.000000 1.000000 0.00000 1CFB 138 SCALE1 0.004136 0.000000 0.000000 0.00000 1CFB 139 SCALE2 0.000000 0.004136 0.000000 0.00000 1CFB 140 SCALE3 0.000000 0.000000 0.004136 0.00000 1CFB 141