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HEADER OXYGEN TRANSPORT 14-SEP-94 2GDM TITLE LEGHEMOGLOBIN (OXY) COMPND MOL_ID: 1; COMPND 2 MOLECULE: LEGHEMOGLOBIN (OXY); COMPND 3 CHAIN: A SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: LUPINUS LUTEUS; SOURCE 3 ORGANISM_COMMON: YELLOW LUPINE; SOURCE 4 TISSUE: ROOT NODULES KEYWDS OXYGEN TRANSPORT, LEGHEMOGLOBIN, LUPINE EXPDTA X-RAY DIFFRACTION AUTHOR E.H.HARUTYUNYAN,T.N.SAFONOVA,I.P.KURANOVA,A.N.POPOV, AUTHOR 2 A.V.TEPLYAKOV,G.V.OBMOLOVA,A.A.RUSAKOV,G.G.DODSON, AUTHOR 3 J.C.WILSON,M.F.PERUTZ REVDAT 1 15-OCT-95 2GDM 0 SPRSDE 15-OCT-95 2GDM 1GDM JRNL AUTH H.E.HARUTYUNYAN,T.N.SAFONOVA,I.P.KURANOVA, JRNL AUTH 2 A.N.POPOV,A.V.TEPLYAKOV,G.V.OBMOLOVA,A.A.RUSAKOV, JRNL AUTH 3 B.K.VAINSHTEIN,G.G.DODSON,J.C.WILSON,M.F.PERUTZ JRNL TITL THE STRUCTURE OF DEOXY-AND OXY-LEGHAEMOGLOBIN FROM JRNL TITL 2 LUPIN JRNL REF J.MOL.BIOL. V. 251 104 1995 JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH T.N.SAFONOVA,A.V.TEPLYAKOV,G.V.OBMOLOVA,A.N.POPOV, REMARK 1 AUTH 2 I.P.KURANOVA,E.G.HARUTYUNYAN REMARK 1 TITL CRYSTAL STRUCTURE OF FERRIC COMPLEXES OF THE REMARK 1 TITL 2 YELLOW LUPIN LEGHEMOGLOBIN WITH ISOQUINOLINE AT REMARK 1 TITL 3 1.8 ANGSTROMS RESOLUTION (RUSSIAN) REMARK 1 REF BIOORG.KHIM. V. 17 1605 1991 REMARK 1 REFN ASTM BIKHD7 UR ISSN 0132-3423 REMARK 1 REFERENCE 2 REMARK 1 AUTH G.V.OBMOLOVA,T.N.SAFONOVA,A.V.TEPLYAKOV,A.N.POPOV, REMARK 1 AUTH 2 I.P.KURANOVA,E.G.HARUTYUNYAN,B.K.VAINSHTEIN REMARK 1 TITL X-RAY STRUCTURE OF FERROUS COMPLEXES OF THE YELLOW REMARK 1 TITL 2 LUPIN LEGHEMOGLOBIN WITH CO AND NO AT 1.8 REMARK 1 TITL 3 ANGSTROMS RESOLUTION (RUSSIAN) REMARK 1 REF BIOORG.KHIM. V. 14 1509 1988 REMARK 1 REFN ASTM BIKHD7 UR ISSN 0132-3423 REMARK 1 REFERENCE 3 REMARK 1 AUTH E.G.ARUTYUNYAN,I.P.KURANOVA,B.K.VAINSHTEIN, REMARK 1 AUTH 2 W.STEIGEMANN REMARK 1 TITL X-RAY STRUCTURAL INVESTIGATION OF LEGHEMOGLOBIN. REMARK 1 TITL 2 VI. STRUCTURE OF ACETATE-FERRILEGHEMOGLOBIN AT A REMARK 1 TITL 3 RESOLUTION OF 2.0 ANGSTROMS (RUSSIAN) REMARK 1 REF KRISTALLOGRAFIYA V. 25 80 1980 REMARK 1 REFN ASTM KRISAJ UR ISSN 0023-4761 REMARK 1 REFERENCE 4 REMARK 1 AUTH E.G.ARUTYUNYAN,I.P.KURANOVA,B.K.VAINSHTEIN, REMARK 1 AUTH 2 W.STEIGEMANN REMARK 1 TITL X-RAY STRUCTURAL INVESTIGATION OF LEGHEMOGLOBIN. REMARK 1 TITL 2 VI. STRUCTURE OF ACETATE-FERRILEGHEMOGLOBIN AT A REMARK 1 TITL 3 RESOLUTION OF 2.0 ANGSTROMS REMARK 1 REF SOV.PHYS.CRYSTALLOGR.(ENGL. V. 25 43 1980 REMARK 1 REF 2 TRANSL.) REMARK 1 REFN ASTM SPHCA6 US ISSN 0038-5638 REMARK 1 REFERENCE 5 REMARK 1 AUTH B.K.VAINSHTEIN,E.G.ARUTYUNYAN,I.P.KURANOVA, REMARK 1 AUTH 2 V.V.BORISOV,N.I.SOSFENOV,A.G.PAVLOVSKII, REMARK 1 AUTH 3 A.I.GREBENKO,YU.V.NEKRASOV REMARK 1 TITL X-RAY DIFFRACTION STUDY OF LEGHEMOGLOBIN. IV. REMARK 1 TITL 2 DETERMINATION OF THE STRUCTURE WITH 2.8 ANGSTROMS REMARK 1 TITL 3 RESOLUTION (RUSSIAN) REMARK 1 REF KRISTALLOGRAFIYA V. 23 517 1978 REMARK 1 REFN ASTM KRISAJ UR ISSN 0023-4761 REMARK 1 REFERENCE 6 REMARK 1 AUTH B.K.VAINSHTEIN,E.G.ARUTYUNYAN,I.P.KURANOVA, REMARK 1 AUTH 2 V.V.BORISOV,N.I.SOSFENOV,A.G.PAVLOVSKII, REMARK 1 AUTH 3 A.I.GREBENKO,YU.V.NEKRASOV REMARK 1 TITL X-RAY STRUCTURAL INVESTIGATION OF LEGHEMOGLOBIN. REMARK 1 TITL 2 IV. STRUCTURE DETERMINATION AT A RESOLUTION OF 2.8 REMARK 1 TITL 3 ANGSTROMS REMARK 1 REF SOV.PHYS.CRYSTALLOGR.(ENGL. V. 23 287 1978 REMARK 1 REF 2 TRANSL.) REMARK 1 REFN ASTM SPHCA6 US ISSN 0038-5638 REMARK 1 REFERENCE 7 REMARK 1 AUTH B.K.VAINSHTEIN,E.G.ARUTYUNYAN,I.P.KURANOVA, REMARK 1 AUTH 2 V.V.BORISOV,N.I.SOSFENOV,A.G.PAVLOVSKII, REMARK 1 AUTH 3 A.I.GREBENKO,N.V.KONAREVA,YU.V.NEKRASOV REMARK 1 TITL THREE-DIMENSIONAL STRUCTURE OF LUPINE REMARK 1 TITL 2 LEGHEMOGLOBIN WITH A RESOLUTION OF 2.8 ANGSTROMS REMARK 1 REF DOKL.BIOCHEM.(ENGL.TRANSL.) V. 233 67 1977 REMARK 1 REFN ASTM DBIOAM US ISSN 0012-4958 REMARK 1 REFERENCE 8 REMARK 1 AUTH E.G.ARUTYUNYAN,I.P.KURANOVA,A.I.GREBENKO, REMARK 1 AUTH 2 A.A.VORONOVA REMARK 1 TITL X-RAY STRUCTURAL STUDY OF LEGHEMOGLOBIN. III. REMARK 1 TITL 2 CRYSTALLOGRAPHIC DATA ON THE STRUCTURE OF THE REMARK 1 TITL 3 FIRST COMPONENT (RUSSIAN) REMARK 1 REF KRISTALLOGRAFIYA V. 22 634 1977 REMARK 1 REFN ASTM KRISAJ UR ISSN 0023-4761 REMARK 1 REFERENCE 9 REMARK 1 AUTH E.G.ARUTYUNYAN,I.P.KURANOVA,A.I.GREBENKO, REMARK 1 AUTH 2 A.A.VORONOVA REMARK 1 TITL X-RAY STRUCTURAL STUDY OF LEGHEMOGLOBIN. III. REMARK 1 TITL 2 CRYSTALLOGRAPHIC DATA REGARDING THE STRUCTURE OF REMARK 1 TITL 3 THE FIRST COMPONENT REMARK 1 REF SOV.PHYS.CRYSTALLOGR.(ENGL. V. 22 362 1977 REMARK 1 REF 2 TRANSL.) REMARK 1 REFN ASTM SPHCA6 US ISSN 0038-5638 REMARK 1 REFERENCE 10 REMARK 1 AUTH S.VUK-PAVLOVIC,B.BENKO,S.MARICIC,G.LAHAJNAR, REMARK 1 AUTH 2 I.P.KURANOVA,B.K.VAINSHTEIN REMARK 1 TITL THE HAEM-ACCESSIBILITY IN LEGHAEMOGLOBIN OF REMARK 1 TITL 2 LUPINUS LUTEUS AS OBSERVED BY PROTON MAGNETIC REMARK 1 TITL 3 RELAXATION REMARK 1 REF INT.J.PEPT.PROTEIN RES. V. 8 427 1976 REMARK 1 REFN ASTM IJPPC3 DK ISSN 0367-8377 REMARK 1 REFERENCE 11 REMARK 1 AUTH B.K.VAINSHTEIN,E.G.ARUTYUNYAN,I.P.KURANOVA, REMARK 1 AUTH 2 V.V.BORISOV,N.I.SOSFENOV,A.G.PAVLOVSKII, REMARK 1 AUTH 3 A.I.GREBENKO,N.V.KONAREVA REMARK 1 TITL X-RAY STUDY OF LEGHEMOGLOBIN. II. DETERMINATION OF REMARK 1 TITL 2 THE STRUCTURE WITH RESOLUTION OF 5 ANGSTROMS REMARK 1 REF SOV.PHYS.CRYSTALLOGR.(ENGL. V. 19 602 1975 REMARK 1 REF 2 TRANSL.) REMARK 1 REFN ASTM SPHCA6 US ISSN 0038-5638 REMARK 1 REFERENCE 12 REMARK 1 AUTH B.K.VAINSHTEIN,E.G.ARUTYUNYAN,I.P.KURANOVA, REMARK 1 AUTH 2 V.V.BORISOV,N.I.SOSFENOV,A.G.PAVLOVSKII, REMARK 1 AUTH 3 A.I.GREBENKO,N.V.KONAREVA REMARK 1 TITL X-RAY STUDY OF LEGHEMOGLOBIN. I. PURIFICATION, REMARK 1 TITL 2 CRYSTALLIZATION, AND PREPARATION OF DERIVATIVES REMARK 1 TITL 3 CONTAINING HEAVY ATOMS REMARK 1 REF SOV.PHYS.CRYSTALLOGR.(ENGL. V. 19 598 1975 REMARK 1 REF 2 TRANSL.) REMARK 1 REFN ASTM SPHCA6 US ISSN 0038-5638 REMARK 1 REFERENCE 13 REMARK 1 AUTH B.K.VAINSHTEIN,E.H.HARUTYUNYAN,I.P.KURANOVA, REMARK 1 AUTH 2 V.V.BORISOV,N.I.SOSFENOV,A.G.PAVLOVSKY, REMARK 1 AUTH 3 A.I.GREBENKO,N.V.KONAREVA REMARK 1 TITL STRUCTURE OF LEGHAEMOGLOBIN FROM LUPIN ROOT REMARK 1 TITL 2 NODULES AT 5 ANGSTROMS RESOLUTION REMARK 1 REF NATURE V. 254 163 1975 REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 REMARK 1 REFERENCE 14 REMARK 1 AUTH B.K.VAINSHTEIN,E.G.ARUTYUNYAN,I.P.KURANOVA, REMARK 1 AUTH 2 V.V.BORISOV,N.I.SOSFENOV,A.G.PAVLOVSKII, REMARK 1 AUTH 3 A.I.GREBENKO,N.V.KONAREVA REMARK 1 TITL THE X-RAY STRUCTURAL STUDY OF LEGHEMOGLOBIN. II. REMARK 1 TITL 2 DETERMINATION OF THE STRUCTURE AT 5 ANGSTROMS REMARK 1 TITL 3 RESOLUTION (RUSSIAN) REMARK 1 REF KRISTALLOGRAFIYA V. 19 971 1974 REMARK 1 REFN ASTM KRISAJ UR ISSN 0023-4761 REMARK 1 REFERENCE 15 REMARK 1 AUTH B.K.VAINSHTEIN,E.G.ARUTYUNYAN,I.P.KURANOVA, REMARK 1 AUTH 2 V.V.BORISOV,N.I.SOSFENOV,A.G.PAVLOVSKII, REMARK 1 AUTH 3 A.I.GREBENKO,N.V.KONAREVA REMARK 1 TITL THE X-RAY STRUCTURAL STUDY OF LEGHEMOGLOBIN. I. REMARK 1 TITL 2 PURIFICATION, CRYSTALLIZATION, AND PRODUCTION OF REMARK 1 TITL 3 DERIVATIVES CONTAINING HEAVY ATOMS (RUSSIAN) REMARK 1 REF KRISTALLOGRAFIYA V. 19 964 1974 REMARK 1 REFN ASTM KRISAJ UR ISSN 0023-4761 REMARK 1 REFERENCE 16 REMARK 1 AUTH B.K.VAINSHTEIN,E.G.ARUTYUNYAN,I.P.KURANOVA, REMARK 1 AUTH 2 V.V.BORISOV,N.I.SOSFENOV,A.G.PAVLOVSKII, REMARK 1 AUTH 3 A.I.GREBENKO,N.V.KONAREVA REMARK 1 TITL X-RAY DETERMINATION OF THREE-DIMENSIONAL STRUCTURE REMARK 1 TITL 2 OF LEGHEMOGLOBIN FROM LUPINUS LUTEUS L. AT 5 REMARK 1 TITL 3 ANGSTROMS RESOLUTION (RUSSIAN) REMARK 1 REF DOKL.AKAD.NAUK SSSR V. 216 690 1974 REMARK 1 REFN ASTM DANKAS UR ISSN 0002-3264 REMARK 1 REFERENCE 17 REMARK 1 AUTH B.K.VAINSHTEIN,E.G.ARUTYUNYAN,I.P.KURANOVA, REMARK 1 AUTH 2 V.V.BORISOV,N.I.SOSFENOV,A.G.PAVLOVSKII, REMARK 1 AUTH 3 A.I.GREBENKO,N.V.KONAREVA REMARK 1 TITL X-RAY DIFFRACTION DETERMINATION OF THE REMARK 1 TITL 2 THREE-DIMENSIONAL STRUCTURE OF LEGHEMOGLOBIN OF REMARK 1 TITL 3 LUPINUS LUTEUS L. WITH 5 ANGSTROMS RESOLUTION REMARK 1 REF DOKL.BIOCHEM.(ENGL.TRANSL.) V. 216 226 1974 REMARK 1 REFN ASTM DBIOAM US ISSN 0012-4958 REMARK 1 REFERENCE 18 REMARK 1 AUTH E.G.ARUTYUNYAN,V.N.ZAITSEV,G.YA.ZHIZNEVSKAYA, REMARK 1 AUTH 2 L.I.BORODENKO REMARK 1 TITL CELL PARAMETERS OF CRYSTALLINE PLANT (LUPINUS REMARK 1 TITL 2 LUTEUS (LUPINE)) HEMOGLOBIN (RUSSIAN) REMARK 1 REF KRISTALLOGRAFIYA V. 16 237 1971 REMARK 1 REFN ASTM KRISAJ UR ISSN 0023-4761 REMARK 1 REFERENCE 19 REMARK 1 AUTH E.G.ARUTYUNYAN,V.N.ZAITSEV,G.YA.ZHIZNEVSKAYA, REMARK 1 AUTH 2 L.I.BORODENKO REMARK 1 TITL UNIT-CELL PARAMETERS OF CRYSTALLINE PLANT REMARK 1 TITL 2 HEMOGLOBIN REMARK 1 REF SOV.PHYS.CRYSTALLOGR.(ENGL. V. 16 193 1971 REMARK 1 REF 2 TRANSL.) REMARK 1 REFN ASTM SPHCA6 US ISSN 0038-5638 REMARK 2 REMARK 2 RESOLUTION. 1.70 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PROLSQ REMARK 3 AUTHORS : KONNERT,HENDRICKSON REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.70 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 7.70 REMARK 3 DATA CUTOFF (SIGMA(F)) : 1.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 68.7 REMARK 3 NUMBER OF REFLECTIONS : 13765 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : NULL REMARK 3 FREE R VALUE TEST SET SELECTION : NULL REMARK 3 R VALUE (WORKING + TEST SET) : 0.158 REMARK 3 R VALUE (WORKING SET) : NULL REMARK 3 FREE R VALUE : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 FREE R VALUE TEST SET COUNT : NULL REMARK 3 REMARK 3 FIT/AGREEMENT OF MODEL WITH ALL DATA. REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL REMARK 3 FREE R VALUE (NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 1187 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 45 REMARK 3 SOLVENT ATOMS : 156 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM SIGMAA (A) : NULL REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 DISTANCE RESTRAINTS. RMS SIGMA REMARK 3 BOND LENGTH (A) : 0.023 ; 0.020 REMARK 3 ANGLE DISTANCE (A) : 0.043 ; 0.030 REMARK 3 INTRAPLANAR 1-4 DISTANCE (A) : 0.054 ; 0.050 REMARK 3 H-BOND OR METAL COORDINATION (A) : NULL ; NULL REMARK 3 REMARK 3 PLANE RESTRAINT (A) : 0.023 ; 0.020 REMARK 3 CHIRAL-CENTER RESTRAINT (A**3) : 0.054 ; 0.060 REMARK 3 REMARK 3 NON-BONDED CONTACT RESTRAINTS. REMARK 3 SINGLE TORSION (A) : 0.200 ; 0.300 REMARK 3 MULTIPLE TORSION (A) : 0.300 ; 0.300 REMARK 3 H-BOND (X...Y) (A) : NULL ; NULL REMARK 3 H-BOND (X-H...Y) (A) : 0.300 ; 0.300 REMARK 3 REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINTS. REMARK 3 SPECIFIED (DEGREES) : NULL ; NULL REMARK 3 PLANAR (DEGREES) : 3.400 ; 15.000 REMARK 3 STAGGERED (DEGREES) : 20.000; 20.000 REMARK 3 TRANSVERSE (DEGREES) : NULL ; NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2GDM COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 REMARK 4 REMARK 4 THIS IS THE REMEDIATED VERSION OF THIS PDB ENTRY. REMARK 4 REMEDIATED DATA FILE REVISION 3.100 (2007-03-17) REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : NULL REMARK 200 TEMPERATURE (KELVIN) : NULL REMARK 200 PH : NULL REMARK 200 NUMBER OF CRYSTALS USED : NULL REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : NULL REMARK 200 RADIATION SOURCE : NULL REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL REMARK 200 WAVELENGTH OR RANGE (A) : NULL REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : NULL REMARK 200 DETECTOR MANUFACTURER : NULL REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 13765 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.700 REMARK 200 RESOLUTION RANGE LOW (A) : 7.700 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 1.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 68.7 REMARK 200 DATA REDUNDANCY : NULL REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: NULL REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL REMARK 200 SOFTWARE USED: NULL REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 55.22 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.75 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: NULL REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,Y,-Z REMARK 290 3555 1/2+X,1/2+Y,Z REMARK 290 4555 1/2-X,1/2+Y,-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM 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 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 3 1.000000 0.000000 0.000000 46.59500 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 25.97500 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 46.59500 REMARK 290 SMTRY2 4 0.000000 1.000000 0.000000 25.97500 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT REMARK 300 WHICH CONSISTS OF 1 CHAIN(S). SEE REMARK 350 FOR REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S). REMARK 350 REMARK 350 GENERATING THE BIOMOLECULE 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 APPLY THE FOLLOWING TO CHAINS: 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 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI REMARK 500 O1 OXY 155 O HOH 411 0.48 REMARK 500 O2 OXY 155 O HOH 411 0.77 REMARK 500 O2 OXY 155 O HOH 412 1.47 REMARK 500 FE HEM 154 O1 OXY 155 1.77 REMARK 500 NE2 HIS A 97 FE HEM 154 2.09 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15 REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS. REMARK 500 REMARK 500 DISTANCE CUTOFF: REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE REMARK 500 O HOH 313 O HOH 337 2657 2.04 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES: ENGH AND HUBER, 1991 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 LEU A 3 C - N - CA ANGL. DEV. = 47.7 DEGREES REMARK 525 REMARK 525 SOLVENT REMARK 525 THE FOLLOWING SOLVENT MOLECULES LIE FARTHER THAN EXPECTED REMARK 525 FROM THE PROTEIN OR NUCLEIC ACID MOLECULE AND MAY BE REMARK 525 ASSOCIATED WITH A SYMMETRY RELATED MOLECULE (M=MODEL REMARK 525 NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE REMARK 525 NUMBER; I=INSERTION CODE): REMARK 525 REMARK 525 M RES CSSEQI REMARK 525 HOH 203 DISTANCE = 8.81 ANGSTROMS REMARK 525 HOH 209 DISTANCE = 10.72 ANGSTROMS REMARK 525 HOH 238 DISTANCE = 8.38 ANGSTROMS REMARK 525 HOH 249 DISTANCE = 5.68 ANGSTROMS REMARK 525 HOH 254 DISTANCE = 13.59 ANGSTROMS REMARK 525 HOH 255 DISTANCE = 5.28 ANGSTROMS REMARK 525 HOH 256 DISTANCE = 8.40 ANGSTROMS REMARK 525 HOH 262 DISTANCE = 18.70 ANGSTROMS REMARK 525 HOH 272 DISTANCE = 11.41 ANGSTROMS REMARK 525 HOH 273 DISTANCE = 6.15 ANGSTROMS REMARK 525 HOH 276 DISTANCE = 5.10 ANGSTROMS REMARK 525 HOH 354 DISTANCE = 7.07 ANGSTROMS REMARK 525 HOH 393 DISTANCE = 5.41 ANGSTROMS DBREF 2GDM A 1 153 UNP P02240 LGB2_LUPLU 1 153 SEQADV 2GDM GLU A 79 UNP P02240 GLN 79 CONFLICT SEQADV 2GDM ASP A 150 UNP P02240 ASN 150 CONFLICT SEQRES 1 A 153 GLY ALA LEU THR GLU SER GLN ALA ALA LEU VAL LYS SER SEQRES 2 A 153 SER TRP GLU GLU PHE ASN ALA ASN ILE PRO LYS HIS THR SEQRES 3 A 153 HIS ARG PHE PHE ILE LEU VAL LEU GLU ILE ALA PRO ALA SEQRES 4 A 153 ALA LYS ASP LEU PHE SER PHE LEU LYS GLY THR SER GLU SEQRES 5 A 153 VAL PRO GLN ASN ASN PRO GLU LEU GLN ALA HIS ALA GLY SEQRES 6 A 153 LYS VAL PHE LYS LEU VAL TYR GLU ALA ALA ILE GLN LEU SEQRES 7 A 153 GLU VAL THR GLY VAL VAL VAL THR ASP ALA THR LEU LYS SEQRES 8 A 153 ASN LEU GLY SER VAL HIS VAL SER LYS GLY VAL ALA ASP SEQRES 9 A 153 ALA HIS PHE PRO VAL VAL LYS GLU ALA ILE LEU LYS THR SEQRES 10 A 153 ILE LYS GLU VAL VAL GLY ALA LYS TRP SER GLU GLU LEU SEQRES 11 A 153 ASN SER ALA TRP THR ILE ALA TYR ASP GLU LEU ALA ILE SEQRES 12 A 153 VAL ILE LYS LYS GLU MET ASP ASP ALA ALA HET HEM 154 43 HET OXY 155 2 HETNAM HEM PROTOPORPHYRIN IX CONTAINING FE HETNAM OXY OXYGEN MOLECULE HETSYN HEM HEME FORMUL 2 HEM C34 H32 FE N4 O4 FORMUL 3 OXY O2 FORMUL 4 HOH *156(H2 O) HELIX 1 A THR A 4 ALA A 20 1 17 HELIX 2 B ASN A 21 ILE A 36 1 16 HELIX 3 C ALA A 37 LEU A 43 1 7 HELIX 4 D PHE A 44 LYS A 48 1 5 HELIX 5 E ASN A 57 GLY A 82 1 26 HELIX 6 F ALA A 88 GLY A 101 1 14 HELIX 7 G ASP A 104 GLY A 123 1 20 HELIX 8 H SER A 127 ALA A 152 1 26 TURN 1 T1 LEU A 47 THR A 50 TURN 2 T2 VAL A 98 GLY A 101 TURN 3 T3 VAL A 122 LYS A 125 TURN 4 T4 GLY A 123 TRP A 126 CRYST1 93.190 51.950 38.300 90.00 98.80 90.00 C 1 2 1 4 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 0.010731 0.000000 0.001661 -0.25000 SCALE2 0.000000 0.019249 0.000000 0.00000 SCALE3 0.000000 0.000000 0.026421 0.00000