HEADER PLANT SEED PROTEIN 11-OCT-91 1CBN COMPND CRAMBIN SOURCE ABYSSINIAN CABBAGE (CRAMBE ABYSSINICA) SEED AUTHOR M.M.TEETER,S.M.ROE,N.H.HEO REVDAT 1 15-OCT-93 1CBN 0 JRNL AUTH M.M.TEETER,S.M.ROE,N.H.HEO JRNL TITL ATOMIC RESOLUTION (0.83 ANGSTROMS) CRYSTAL JRNL TITL 2 STRUCTURE OF THE HYDROPHOBIC PROTEIN CRAMBIN AT JRNL TITL 3 130 K JRNL REF J.MOL.BIOL. V. 230 292 1993 JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 070 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH H.HOPE REMARK 1 TITL CRYOCRYSTALLOGRAPHY OF BIOLOGICAL MACROMOLECULES: REMARK 1 TITL 2 A GENERALLY APPLICABLE METHOD REMARK 1 REF ACTA CRYSTALLOGR.,SECT.B V. 44 22 1988 REMARK 1 REFN ASTM ASBSDK DK ISSN 0108-7681 622 REMARK 1 REFERENCE 2 REMARK 1 AUTH M.WHITLOW,M.M.TEETER REMARK 1 TITL AN EMPIRICAL EXAMINATION OF POTENTIAL ENERGY REMARK 1 TITL 2 MINIMIZATION USING THE WELL-DETERMINED STRUCTURE REMARK 1 TITL 3 OF THE PROTEIN CRAMBIN REMARK 1 REF J.AM.CHEM.SOC. V. 108 7163 1986 REMARK 1 REFN ASTM JACSAT US ISSN 0002-7863 004 REMARK 1 REFERENCE 3 REMARK 1 AUTH M.M.TEETER,H.HOPE REMARK 1 TITL PROGRESS IN THE WATER STRUCTURE OF THE PROTEIN REMARK 1 TITL 2 CRAMBIN BY X-RAY DIFFRACTION AT 140 K REMARK 1 REF ANN.N.Y.ACAD.SCI. V. 482 163 1986 REMARK 1 REFN ASTM ANYAA9 US ISSN 0077-8923 332 REMARK 1 REFERENCE 4 REMARK 1 AUTH M.M.TEETER REMARK 1 TITL WATER STRUCTURE OF A HYDROPHOBIC PROTEIN AT REMARK 1 TITL 2 ATOMIC RESOLUTION. PENTAGON RINGS OF WATER REMARK 1 TITL 3 MOLECULES IN CRYSTALS OF CRAMBIN REMARK 1 REF PROC.NAT.ACAD.SCI.USA V. 81 6014 1984 REMARK 1 REFN ASTM PNASA6 US ISSN 0027-8424 040 REMARK 1 REFERENCE 5 REMARK 1 AUTH W.A.HENDRICKSON,M.M.TEETER REMARK 1 TITL STRUCTURE OF THE HYDROPHOBIC PROTEIN CRAMBIN REMARK 1 TITL 2 DETERMINED DIRECTLY FROM THE ANOMALOUS SCATTERING REMARK 1 TITL 3 OF SULPHUR REMARK 1 REF NATURE V. 290 107 1981 REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 006 REMARK 1 REFERENCE 6 REMARK 1 AUTH M.M.TEETER,W.A.HENDRICKSON REMARK 1 TITL HIGHLY ORDERED CRYSTALS OF THE PLANT SEED PROTEIN REMARK 1 TITL 2 CRAMBIN REMARK 1 REF J.MOL.BIOL. V. 127 219 1979 REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 REMARK 2 REMARK 2 RESOLUTION. 0.83 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM PROLSQ REMARK 3 AUTHORS W.A.HENDRICKSON,J.H.KONNERT REMARK 3 R VALUE 0.106 REMARK 3 RMSD BOND DISTANCES 0.020 ANGSTROMS REMARK 3 RMSD BOND ANGLES 0.04 DEGREES REMARK 4 REMARK 4 THERE IS SEQUENCE MICROHETEROGENEITY FOR RESIDUES 22 AND REMARK 4 25. RESIDUE 22 CAN BE PRO OR SER AND RESIDUE 25 CAN BE LEU REMARK 4 OR ILE. THE MOST LIKELY COMPOSITIONS FOR CRAMBIN IN THE REMARK 4 CRYSTAL USED IN THIS STUDY IS PRO 22 - LEU 25 AND REMARK 4 SER 22 - ILE 25. BECAUSE OF LIMITATIONS IN PROTEIN DATA REMARK 4 FORMAT, ONLY PRO 22 AND LEU 22 ARE SHOWN ON THE SEQRES REMARK 4 RECORDS BELOW. IN ADDITION RESIDUES SER 22 AND ILE 25 ARE REMARK 4 PRESENTED AS RESIDUES SER 22B AND ILE 25B ON THE ATOM REMARK 4 RECORDS BELOW, IMMEDIATELY FOLLOWING PRO 22 AND LEU 25, REMARK 4 RESPECTIVELY. REMARK 5 REMARK 5 IN SHEET *S1*, STRAND 3 IS QUESTIONABLY A STRAND. REMARK 6 REMARK 6 IN SHEET *S2*, STRAND 1 HAS NO HYDROGEN BONDS. THE REMARK 6 BACKBONE ATOMS ARE IN BETA CONFORMATION. SEQRES 1 46 THR THR CYS CYS PRO SER ILE VAL ALA ARG SER ASN PHE SEQRES 2 46 ASN VAL CYS ARG LEU PRO GLY THR PRO GLU ALA LEU CYS SEQRES 3 46 ALA THR TYR THR GLY CYS ILE ILE ILE PRO GLY ALA THR SEQRES 4 46 CYS PRO GLY ASP TYR ALA ASN HET EOH 66 5 ETHANOL FORMUL 2 EOH C2 H6 O1 HELIX 1 H1 ILE 7 PRO 19 1 3/10 CONFORMATION RESID 17-19 HELIX 2 H2 GLU 23 THR 30 1 ALPHA-N DISTORTION AT START SHEET 1 S1 3 CYS 32 ILE 35 0 SHEET 2 S1 3 THR 1 CYS 4 -1 SHEET 3 S1 3 ASN 46 ASN 46 -1 SHEET 1 S2 1 THR 39 PRO 41 0 TURN 1 T1 ARG 17 GLY 20 TURN 2 T2 PRO 41 TYR 44 SSBOND 1 CYS 3 CYS 40 SSBOND 2 CYS 4 CYS 32 SSBOND 3 CYS 16 CYS 26 CRYST1 40.763 18.492 22.333 90.00 90.61 90.00 P 21 2 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 0.024532 0.000000 0.000261 0.00000 SCALE2 0.000000 0.054077 0.000000 0.00000 SCALE3 0.000000 0.000000 0.044779 0.00000