HEADER ELECTRON TRANSPORT(IRON) 26-AUG-91 8RXN COMPND RUBREDOXIN SOURCE (DESULFOVIBRIO VULGARIS) AUTHOR Z.DAUTER,L.SIEKER,K.WILSON REVDAT 1 31-OCT-93 8RXN 0 JRNL AUTH Z.DAUTER,L.C.SIEKER,K.S.WILSON JRNL TITL REFINEMENT OF RUBREDOXIN FROM DESULFOVIBRIO JRNL TITL 2 VULGARIS AT 1.0 ANGSTROMS WITH AND WITHOUT JRNL TITL 3 RESTRAINTS JRNL REF ACTA CRYSTALLOGR.,SECT.B V. 48 42 1992 JRNL REFN ASTM ASBSDK DK ISSN 0108-7681 622 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 1.0 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM PROLSQ REMARK 3 AUTHORS KONNERT,HENDRICKSON REMARK 3 R VALUE 0.147 REMARK 3 RMSD BOND DISTANCES 0.035 ANGSTROMS REMARK 3 RMSD BOND ANGLE DISTANCES 0.040 ANGSTROMS REMARK 4 REMARK 4 THE SIDECHAIN OF LYS A 2 IS UNCERTAIN. THEREFORE, THE REMARK 4 OCCUPANCY IS LISTED AS 0.00. SEQRES 1 A 52 MET LYS LYS TYR VAL CYS THR VAL CYS GLY TYR GLU TYR SEQRES 2 A 52 ASP PRO ALA GLU GLY ASP PRO ASP ASN GLY VAL LYS PRO SEQRES 3 A 52 GLY THR SER PHE ASP ASP LEU PRO ALA ASP TRP VAL CYS SEQRES 4 A 52 PRO VAL CYS GLY ALA PRO LYS SER GLU PHE GLU ALA ALA HET FE A 55 1 FE(II) ION HET SO4 A 56 5 SULFATE FORMUL 2 FE FE1 ++ FORMUL 3 SO4 O4 S1 FORMUL 4 HOH *102(H2 O1) CRYST1 19.970 41.450 24.410 90.00 108.30 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 0.050075 0.000000 0.016561 0.00000 SCALE2 0.000000 0.024125 0.000000 0.00000 SCALE3 0.000000 0.000000 0.043149 0.00000