HEADER GENE REGULATING PROTEIN 08-DEC-88 2CRO 2CRO 3 COMPND 434 CRO PROTEIN 2CRO 4 SOURCE PHAGE 434 2CRO 5 AUTHOR A.MONDRAGON,C.WOLBERGER,S.C.HARRISON 2CRO 6 REVDAT 1 15-OCT-89 2CRO 0 2CRO 7 JRNL AUTH A.MONDRAGON,C.WOLBERGER,S.C.HARRISON 2CRO 8 JRNL TITL STRUCTURE OF PHAGE 434 CRO PROTEIN AT 2.35 2CRO 9 JRNL TITL 2 ANGSTROMS RESOLUTION 2CRO 10 JRNL REF J.MOL.BIOL. V. 205 179 1989 2CRO 11 JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 070 2CRO 12 REMARK 1 2CRO 13 REMARK 2 2CRO 14 REMARK 2 RESOLUTION. 2.35 ANGSTROMS. 2CRO 15 REMARK 3 2CRO 16 REMARK 3 REFINEMENT. BY THE RESTRAINED LEAST SQUARES PROCEDURE OF J. 2CRO 17 REMARK 3 KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*). THE R 2CRO 18 REMARK 3 VALUE IS 0.195. 2CRO 19 REMARK 3 2CRO 20 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF 2CRO 21 REMARK 3 SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED 2CRO 22 REMARK 3 STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE 2CRO 23 REMARK 3 WEIGHTS OF THE CORRESPONDING RESTRAINTS) 2CRO 24 REMARK 3 DISTANCE RESTRAINTS (ANGSTROMS) 2CRO 25 REMARK 3 BOND DISTANCE 0.006(0.020) 2CRO 26 REMARK 3 ANGLE DISTANCE 0.026(0.040) 2CRO 27 REMARK 3 PLANAR 1-4 DISTANCE 0.025(0.050) 2CRO 28 REMARK 3 PLANE RESTRAINT (ANGSTROMS) 0.005(0.020) 2CRO 29 REMARK 3 CHIRAL-CENTER RESTRAINT (ANGSTROMS**3) 0.076(0.150) 2CRO 30 REMARK 3 NON-BONDED CONTACT RESTRAINTS (ANGSTROMS) 2CRO 31 REMARK 3 SINGLE TORSION CONTACT 0.203(0.500) 2CRO 32 REMARK 3 MULTIPLE TORSION CONTACT 0.313(0.500) 2CRO 33 REMARK 3 POSSIBLE HYDROGEN BOND 0.258(0.500) 2CRO 34 REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINT (DEGREES) 2CRO 35 REMARK 3 PLANAR (OMEGA) 0.9(3.0) 2CRO 36 REMARK 3 STAGGERED 18.8(15.0) 2CRO 37 REMARK 3 TRANSVERSE 11.8(20.0) 2CRO 38 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS (ANGSTROMS**2) 2CRO 39 REMARK 3 MAIN-CHAIN BOND 1.150(2.500) 2CRO 40 REMARK 3 MAIN-CHAIN ANGLE 2.010(5.000) 2CRO 41 REMARK 3 SIDE-CHAIN BOND 1.260(2.500) 2CRO 42 REMARK 3 SIDE-CHAIN ANGLE 8.170(5.000) 2CRO 43 REMARK 4 2CRO 44 REMARK 4 THE RESIDUE NUMBERING IS THE SAME AS THAT USED FOR R1-69, 2CRO 45 REMARK 4 WITH THE FIRST TWO RESIDUES NUMBERED -1 AND 0. THE 2CRO 46 REMARK 4 NUMBERING OF THE FIVE ALPHA HELICES COINCIDES WITH THAT 2CRO 47 REMARK 4 USED FOR SIMILAR REPRESSORS. 2CRO 48 REMARK 5 2CRO 49 REMARK 5 DENSITY FOR THE LAST SIX CARBOXY TERMINAL RESIDUES (64 - 2CRO 50 REMARK 5 70) WAS NEVER SEEN IN THE MAP AT ANY STAGE OF REFINEMENT, 2CRO 51 REMARK 5 AND THESE RESIDUES ARE PROBABLY DISORDERED. 2CRO 52 SEQRES 1 71 MET GLN THR LEU SER GLU ARG LEU LYS LYS ARG ARG ILE 2CRO 53 SEQRES 2 71 ALA LEU LYS MET THR GLN THR GLU LEU ALA THR LYS ALA 2CRO 54 SEQRES 3 71 GLY VAL LYS GLN GLN SER ILE GLN LEU ILE GLU ALA GLY 2CRO 55 SEQRES 4 71 VAL THR LYS ARG PRO ARG PHE LEU PHE GLU ILE ALA MET 2CRO 56 SEQRES 5 71 ALA LEU ASN CYS ASP PRO VAL TRP LEU GLN TYR GLY THR 2CRO 57 SEQRES 6 71 LYS ARG GLY LYS ALA ALA 2CRO 58 FTNOTE 1 2CRO 59 FTNOTE 1 SEE REMARK 5. 2CRO 60 FORMUL 2 HOH *17(H2 O1) 2CRO 61 HELIX 1 H1 THR 1 ALA 12 1 2CRO 62 HELIX 2 H2 THR 16 THR 22 1 2CRO 63 HELIX 3 H3 GLN 28 ALA 36 1 2CRO 64 HELIX 4 H4 LEU 45 ALA 51 1 2CRO 65 HELIX 5 H5 PRO 56 TYR 61 1 2CRO 66 CRYST1 49.820 49.820 154.200 90.00 90.00 120.00 R 32 18 2CRO 67 ORIGX1 1.000000 0.000000 0.000000 0.00000 2CRO 68 ORIGX2 0.000000 1.000000 0.000000 0.00000 2CRO 69 ORIGX3 0.000000 0.000000 1.000000 0.00000 2CRO 70 SCALE1 0.020072 0.011589 0.000000 0.00000 2CRO 71 SCALE2 0.000000 0.023177 0.000000 0.00000 2CRO 72 SCALE3 0.000000 0.000000 0.006485 0.00000 2CRO 73