HEADER CHELATASE 12-JAN-04 1UUX
TITLE STRUCTURE OF A MOLYBDOPTERIN-BOUND CNX1G DOMAIN LINKS MOLYBDENUM AND
TITLE 2 COPPER METABOLISM
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: MOLYBDOPTERIN BIOSYNTHESIS CNX1;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: G-DOMAIN, RESIDUES 462-624;
COMPND 5 SYNONYM: CNX1;
COMPND 6 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: ARABIDOPSIS THALIANA;
SOURCE 3 ORGANISM_COMMON: MOUSE-EAR CRESS;
SOURCE 4 ORGANISM_TAXID: 3702;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: RK5206;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR: PQE60
KEYWDS CHELATASE, MOLYBDENUM COFACTOR BIOSYNTHESIS
EXPDTA X-RAY DIFFRACTION
AUTHOR J.KUPER,A.LLAMAS,H.J.HECHT,R.R.MENDEL,G.SCHWARZ
REVDAT 4 13-DEC-23 1UUX 1 LINK
REVDAT 3 13-JUL-11 1UUX 1 VERSN
REVDAT 2 24-FEB-09 1UUX 1 VERSN
REVDAT 1 09-AUG-04 1UUX 0
JRNL AUTH J.KUPER,A.LLAMAS,H.J.HECHT,R.R.MENDEL,G.SCHWARZ
JRNL TITL STRUCTURE OF A MOLYBDOPTERIN-BOUND CNX1G DOMAIN LINKS
JRNL TITL 2 MOLYBDENUM AND COPPER METABOLISM
JRNL REF NATURE V. 430 803 2004
JRNL REFN ISSN 0028-0836
JRNL PMID 15306815
JRNL DOI 10.1038/NATURE02681
REMARK 2
REMARK 2 RESOLUTION. 1.60 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : REFMAC 5.1.24
REMARK 3 AUTHORS : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,
REMARK 3 : NICHOLLS,WINN,LONG,VAGIN
REMARK 3
REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.60
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 20.00
REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL
REMARK 3 COMPLETENESS FOR RANGE (%) : 99.9
REMARK 3 NUMBER OF REFLECTIONS : 27323
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT
REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM
REMARK 3 R VALUE (WORKING + TEST SET) : 0.165
REMARK 3 R VALUE (WORKING SET) : 0.164
REMARK 3 FREE R VALUE : 0.191
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000
REMARK 3 FREE R VALUE TEST SET COUNT : 1429
REMARK 3
REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN.
REMARK 3 TOTAL NUMBER OF BINS USED : 20
REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 1.60
REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.64
REMARK 3 REFLECTION IN BIN (WORKING SET) : 1946
REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL
REMARK 3 BIN R VALUE (WORKING SET) : 0.2430
REMARK 3 BIN FREE R VALUE SET COUNT : 108
REMARK 3 BIN FREE R VALUE : 0.2860
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 : 38
REMARK 3 SOLVENT ATOMS : 155
REMARK 3
REMARK 3 B VALUES.
REMARK 3 B VALUE TYPE : LIKELY RESIDUAL
REMARK 3 FROM WILSON PLOT (A**2) : NULL
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 12.91
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 OVERALL COORDINATE ERROR.
REMARK 3 ESU BASED ON R VALUE (A): 0.068
REMARK 3 ESU BASED ON FREE R VALUE (A): 0.071
REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.041
REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 1.138
REMARK 3
REMARK 3 CORRELATION COEFFICIENTS.
REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.967
REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.959
REMARK 3
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT
REMARK 3 BOND LENGTHS REFINED ATOMS (A): 1274 ; 0.014 ; 0.022
REMARK 3 BOND LENGTHS OTHERS (A): 1227 ; 0.002 ; 0.020
REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 1731 ; 1.509 ; 2.023
REMARK 3 BOND ANGLES OTHERS (DEGREES): 2865 ; 1.107 ; 3.000
REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 162 ; 4.972 ; 5.000
REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): NULL ; NULL ; NULL
REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): NULL ; NULL ; NULL
REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): NULL ; NULL ; NULL
REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 210 ; 0.198 ; 0.200
REMARK 3 GENERAL PLANES REFINED ATOMS (A): 1363 ; 0.006 ; 0.020
REMARK 3 GENERAL PLANES OTHERS (A): 218 ; 0.002 ; 0.020
REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 266 ; 0.210 ; 0.200
REMARK 3 NON-BONDED CONTACTS OTHERS (A): 1421 ; 0.240 ; 0.200
REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED TORSION OTHERS (A): 756 ; 0.083 ; 0.200
REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 122 ; 0.225 ; 0.200
REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL
REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY VDW REFINED ATOMS (A): 5 ; 0.331 ; 0.200
REMARK 3 SYMMETRY VDW OTHERS (A): 66 ; 0.251 ; 0.200
REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 30 ; 0.311 ; 0.200
REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL
REMARK 3
REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT
REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 810 ; 1.990 ; 5.000
REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 1320 ; 3.174 ; 6.000
REMARK 3 MAIN-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 464 ; 3.840 ; 6.000
REMARK 3 SIDE-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 410 ; 6.115 ; 7.500
REMARK 3 SIDE-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 LONG RANGE B REFINED ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 LONG RANGE B OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3
REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT
REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL
REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3
REMARK 3 NCS RESTRAINTS STATISTICS
REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL
REMARK 3
REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : 2
REMARK 3
REMARK 3 TLS GROUP : 1
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 3 A 163
REMARK 3 ORIGIN FOR THE GROUP (A): 17.4400 114.3820 166.5910
REMARK 3 T TENSOR
REMARK 3 T11: 0.0203 T22: 0.0187
REMARK 3 T33: 0.0486 T12: -0.0087
REMARK 3 T13: -0.0042 T23: -0.0095
REMARK 3 L TENSOR
REMARK 3 L11: 1.0235 L22: 1.2645
REMARK 3 L33: 1.5156 L12: -0.2150
REMARK 3 L13: 0.0823 L23: 0.4911
REMARK 3 S TENSOR
REMARK 3 S11: -0.0500 S12: -0.0087 S13: 0.0964
REMARK 3 S21: -0.0082 S22: 0.0377 S23: -0.0731
REMARK 3 S31: -0.0966 S32: 0.0490 S33: 0.0123
REMARK 3
REMARK 3 TLS GROUP : 2
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 1164 A 1164
REMARK 3 ORIGIN FOR THE GROUP (A): 29.4120 110.4060 163.4560
REMARK 3 T TENSOR
REMARK 3 T11: 0.1089 T22: 0.1416
REMARK 3 T33: 0.1351 T12: 0.0005
REMARK 3 T13: 0.0370 T23: 0.0038
REMARK 3 L TENSOR
REMARK 3 L11: -8.4537 L22: 15.0384
REMARK 3 L33: 16.7305 L12: 8.4906
REMARK 3 L13: 0.0000 L23: 0.0000
REMARK 3 S TENSOR
REMARK 3 S11: 0.2389 S12: 0.1571 S13: -0.2903
REMARK 3 S21: 0.7018 S22: -0.5644 S23: -0.6346
REMARK 3 S31: -0.5861 S32: 0.9708 S33: 0.3254
REMARK 3
REMARK 3 BULK SOLVENT MODELLING.
REMARK 3 METHOD USED : BABINET MODEL WITH MASK
REMARK 3 PARAMETERS FOR MASK CALCULATION
REMARK 3 VDW PROBE RADIUS : 1.40
REMARK 3 ION PROBE RADIUS : 0.80
REMARK 3 SHRINKAGE RADIUS : 0.80
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING
REMARK 3 POSITIONS
REMARK 4
REMARK 4 1UUX COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 12-JAN-04.
REMARK 100 THE DEPOSITION ID IS D_1290013124.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 15-JUL-03
REMARK 200 TEMPERATURE (KELVIN) : 100.0
REMARK 200 PH : 7.80
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : MPG/DESY, HAMBURG
REMARK 200 BEAMLINE : BW6
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 1.05
REMARK 200 MONOCHROMATOR : NULL
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : CCD
REMARK 200 DETECTOR MANUFACTURER : MARRESEARCH
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : MOSFLM
REMARK 200 DATA SCALING SOFTWARE : SCALA
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 28748
REMARK 200 RESOLUTION RANGE HIGH (A) : 1.600
REMARK 200 RESOLUTION RANGE LOW (A) : 22.880
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.000
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 100.0
REMARK 200 DATA REDUNDANCY : 7.780
REMARK 200 R MERGE (I) : 0.05700
REMARK 200 R SYM (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 7.6484
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.60
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.69
REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0
REMARK 200 DATA REDUNDANCY IN SHELL : 7.78
REMARK 200 R MERGE FOR SHELL (I) : 0.39000
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR SHELL : 1.910
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: AMORE
REMARK 200 STARTING MODEL: PDB ENTRY 1EAV
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 50.40
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.70
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 3.2 M SODIUM FORMATE ANAEROBIC, PH
REMARK 280 7.80
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: F 41 3 2
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X,-Y+1/2,Z+1/2
REMARK 290 3555 -X+1/2,Y+1/2,-Z
REMARK 290 4555 X+1/2,-Y,-Z+1/2
REMARK 290 5555 Z,X,Y
REMARK 290 6555 Z+1/2,-X,-Y+1/2
REMARK 290 7555 -Z,-X+1/2,Y+1/2
REMARK 290 8555 -Z+1/2,X+1/2,-Y
REMARK 290 9555 Y,Z,X
REMARK 290 10555 -Y+1/2,Z+1/2,-X
REMARK 290 11555 Y+1/2,-Z,-X+1/2
REMARK 290 12555 -Y,-Z+1/2,X+1/2
REMARK 290 13555 Y+3/4,X+1/4,-Z+3/4
REMARK 290 14555 -Y+1/4,-X+1/4,-Z+1/4
REMARK 290 15555 Y+1/4,-X+3/4,Z+3/4
REMARK 290 16555 -Y+3/4,X+3/4,Z+1/4
REMARK 290 17555 X+3/4,Z+1/4,-Y+3/4
REMARK 290 18555 -X+3/4,Z+3/4,Y+1/4
REMARK 290 19555 -X+1/4,-Z+1/4,-Y+1/4
REMARK 290 20555 X+1/4,-Z+3/4,Y+3/4
REMARK 290 21555 Z+3/4,Y+1/4,-X+3/4
REMARK 290 22555 Z+1/4,-Y+3/4,X+3/4
REMARK 290 23555 -Z+3/4,Y+3/4,X+1/4
REMARK 290 24555 -Z+1/4,-Y+1/4,-X+1/4
REMARK 290 25555 X,Y+1/2,Z+1/2
REMARK 290 26555 -X,-Y,Z
REMARK 290 27555 -X+1/2,Y,-Z+1/2
REMARK 290 28555 X+1/2,-Y+1/2,-Z
REMARK 290 29555 Z,X+1/2,Y+1/2
REMARK 290 30555 Z+1/2,-X+1/2,-Y
REMARK 290 31555 -Z,-X,Y
REMARK 290 32555 -Z+1/2,X,-Y+1/2
REMARK 290 33555 Y,Z+1/2,X+1/2
REMARK 290 34555 -Y+1/2,Z,-X+1/2
REMARK 290 35555 Y+1/2,-Z+1/2,-X
REMARK 290 36555 -Y,-Z,X
REMARK 290 37555 Y+3/4,X+3/4,-Z+1/4
REMARK 290 38555 -Y+1/4,-X+3/4,-Z+3/4
REMARK 290 39555 Y+1/4,-X+1/4,Z+1/4
REMARK 290 40555 -Y+3/4,X+1/4,Z+3/4
REMARK 290 41555 X+3/4,Z+3/4,-Y+1/4
REMARK 290 42555 -X+3/4,Z+1/4,Y+3/4
REMARK 290 43555 -X+1/4,-Z+3/4,-Y+3/4
REMARK 290 44555 X+1/4,-Z+1/4,Y+1/4
REMARK 290 45555 Z+3/4,Y+3/4,-X+1/4
REMARK 290 46555 Z+1/4,-Y+1/4,X+1/4
REMARK 290 47555 -Z+3/4,Y+1/4,X+3/4
REMARK 290 48555 -Z+1/4,-Y+3/4,-X+3/4
REMARK 290 49555 X+1/2,Y,Z+1/2
REMARK 290 50555 -X+1/2,-Y+1/2,Z
REMARK 290 51555 -X,Y+1/2,-Z+1/2
REMARK 290 52555 X,-Y,-Z
REMARK 290 53555 Z+1/2,X,Y+1/2
REMARK 290 54555 Z,-X,-Y
REMARK 290 55555 -Z+1/2,-X+1/2,Y
REMARK 290 56555 -Z,X+1/2,-Y+1/2
REMARK 290 57555 Y+1/2,Z,X+1/2
REMARK 290 58555 -Y,Z+1/2,-X+1/2
REMARK 290 59555 Y,-Z,-X
REMARK 290 60555 -Y+1/2,-Z+1/2,X
REMARK 290 61555 Y+1/4,X+1/4,-Z+1/4
REMARK 290 62555 -Y+3/4,-X+1/4,-Z+3/4
REMARK 290 63555 Y+3/4,-X+3/4,Z+1/4
REMARK 290 64555 -Y+1/4,X+3/4,Z+3/4
REMARK 290 65555 X+1/4,Z+1/4,-Y+1/4
REMARK 290 66555 -X+1/4,Z+3/4,Y+3/4
REMARK 290 67555 -X+3/4,-Z+1/4,-Y+3/4
REMARK 290 68555 X+3/4,-Z+3/4,Y+1/4
REMARK 290 69555 Z+1/4,Y+1/4,-X+1/4
REMARK 290 70555 Z+3/4,-Y+3/4,X+1/4
REMARK 290 71555 -Z+1/4,Y+3/4,X+3/4
REMARK 290 72555 -Z+3/4,-Y+1/4,-X+3/4
REMARK 290 73555 X+1/2,Y+1/2,Z
REMARK 290 74555 -X+1/2,-Y,Z+1/2
REMARK 290 75555 -X,Y,-Z
REMARK 290 76555 X,-Y+1/2,-Z+1/2
REMARK 290 77555 Z+1/2,X+1/2,Y
REMARK 290 78555 Z,-X+1/2,-Y+1/2
REMARK 290 79555 -Z+1/2,-X,Y+1/2
REMARK 290 80555 -Z,X,-Y
REMARK 290 81555 Y+1/2,Z+1/2,X
REMARK 290 82555 -Y,Z,-X
REMARK 290 83555 Y,-Z+1/2,-X+1/2
REMARK 290 84555 -Y+1/2,-Z,X+1/2
REMARK 290 85555 Y+1/4,X+3/4,-Z+3/4
REMARK 290 86555 -Y+3/4,-X+3/4,-Z+1/4
REMARK 290 87555 Y+3/4,-X+1/4,Z+3/4
REMARK 290 88555 -Y+1/4,X+1/4,Z+1/4
REMARK 290 89555 X+1/4,Z+3/4,-Y+3/4
REMARK 290 90555 -X+1/4,Z+1/4,Y+1/4
REMARK 290 91555 -X+3/4,-Z+3/4,-Y+1/4
REMARK 290 92555 X+3/4,-Z+1/4,Y+3/4
REMARK 290 93555 Z+1/4,Y+3/4,-X+3/4
REMARK 290 94555 Z+3/4,-Y+1/4,X+3/4
REMARK 290 95555 -Z+1/4,Y+1/4,X+1/4
REMARK 290 96555 -Z+3/4,-Y+3/4,-X+1/4
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 85.51700
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 85.51700
REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 85.51700
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 85.51700
REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 85.51700
REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 85.51700
REMARK 290 SMTRY1 5 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY2 5 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 5 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY1 6 0.000000 0.000000 1.000000 85.51700
REMARK 290 SMTRY2 6 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 6 0.000000 -1.000000 0.000000 85.51700
REMARK 290 SMTRY1 7 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY2 7 -1.000000 0.000000 0.000000 85.51700
REMARK 290 SMTRY3 7 0.000000 1.000000 0.000000 85.51700
REMARK 290 SMTRY1 8 0.000000 0.000000 -1.000000 85.51700
REMARK 290 SMTRY2 8 1.000000 0.000000 0.000000 85.51700
REMARK 290 SMTRY3 8 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY1 9 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY2 9 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY3 9 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY1 10 0.000000 -1.000000 0.000000 85.51700
REMARK 290 SMTRY2 10 0.000000 0.000000 1.000000 85.51700
REMARK 290 SMTRY3 10 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY1 11 0.000000 1.000000 0.000000 85.51700
REMARK 290 SMTRY2 11 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY3 11 -1.000000 0.000000 0.000000 85.51700
REMARK 290 SMTRY1 12 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY2 12 0.000000 0.000000 -1.000000 85.51700
REMARK 290 SMTRY3 12 1.000000 0.000000 0.000000 85.51700
REMARK 290 SMTRY1 13 0.000000 1.000000 0.000000 128.27550
REMARK 290 SMTRY2 13 1.000000 0.000000 0.000000 42.75850
REMARK 290 SMTRY3 13 0.000000 0.000000 -1.000000 128.27550
REMARK 290 SMTRY1 14 0.000000 -1.000000 0.000000 42.75850
REMARK 290 SMTRY2 14 -1.000000 0.000000 0.000000 42.75850
REMARK 290 SMTRY3 14 0.000000 0.000000 -1.000000 42.75850
REMARK 290 SMTRY1 15 0.000000 1.000000 0.000000 42.75850
REMARK 290 SMTRY2 15 -1.000000 0.000000 0.000000 128.27550
REMARK 290 SMTRY3 15 0.000000 0.000000 1.000000 128.27550
REMARK 290 SMTRY1 16 0.000000 -1.000000 0.000000 128.27550
REMARK 290 SMTRY2 16 1.000000 0.000000 0.000000 128.27550
REMARK 290 SMTRY3 16 0.000000 0.000000 1.000000 42.75850
REMARK 290 SMTRY1 17 1.000000 0.000000 0.000000 128.27550
REMARK 290 SMTRY2 17 0.000000 0.000000 1.000000 42.75850
REMARK 290 SMTRY3 17 0.000000 -1.000000 0.000000 128.27550
REMARK 290 SMTRY1 18 -1.000000 0.000000 0.000000 128.27550
REMARK 290 SMTRY2 18 0.000000 0.000000 1.000000 128.27550
REMARK 290 SMTRY3 18 0.000000 1.000000 0.000000 42.75850
REMARK 290 SMTRY1 19 -1.000000 0.000000 0.000000 42.75850
REMARK 290 SMTRY2 19 0.000000 0.000000 -1.000000 42.75850
REMARK 290 SMTRY3 19 0.000000 -1.000000 0.000000 42.75850
REMARK 290 SMTRY1 20 1.000000 0.000000 0.000000 42.75850
REMARK 290 SMTRY2 20 0.000000 0.000000 -1.000000 128.27550
REMARK 290 SMTRY3 20 0.000000 1.000000 0.000000 128.27550
REMARK 290 SMTRY1 21 0.000000 0.000000 1.000000 128.27550
REMARK 290 SMTRY2 21 0.000000 1.000000 0.000000 42.75850
REMARK 290 SMTRY3 21 -1.000000 0.000000 0.000000 128.27550
REMARK 290 SMTRY1 22 0.000000 0.000000 1.000000 42.75850
REMARK 290 SMTRY2 22 0.000000 -1.000000 0.000000 128.27550
REMARK 290 SMTRY3 22 1.000000 0.000000 0.000000 128.27550
REMARK 290 SMTRY1 23 0.000000 0.000000 -1.000000 128.27550
REMARK 290 SMTRY2 23 0.000000 1.000000 0.000000 128.27550
REMARK 290 SMTRY3 23 1.000000 0.000000 0.000000 42.75850
REMARK 290 SMTRY1 24 0.000000 0.000000 -1.000000 42.75850
REMARK 290 SMTRY2 24 0.000000 -1.000000 0.000000 42.75850
REMARK 290 SMTRY3 24 -1.000000 0.000000 0.000000 42.75850
REMARK 290 SMTRY1 25 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 25 0.000000 1.000000 0.000000 85.51700
REMARK 290 SMTRY3 25 0.000000 0.000000 1.000000 85.51700
REMARK 290 SMTRY1 26 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 26 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 26 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 27 -1.000000 0.000000 0.000000 85.51700
REMARK 290 SMTRY2 27 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 27 0.000000 0.000000 -1.000000 85.51700
REMARK 290 SMTRY1 28 1.000000 0.000000 0.000000 85.51700
REMARK 290 SMTRY2 28 0.000000 -1.000000 0.000000 85.51700
REMARK 290 SMTRY3 28 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 29 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY2 29 1.000000 0.000000 0.000000 85.51700
REMARK 290 SMTRY3 29 0.000000 1.000000 0.000000 85.51700
REMARK 290 SMTRY1 30 0.000000 0.000000 1.000000 85.51700
REMARK 290 SMTRY2 30 -1.000000 0.000000 0.000000 85.51700
REMARK 290 SMTRY3 30 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY1 31 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY2 31 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 31 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY1 32 0.000000 0.000000 -1.000000 85.51700
REMARK 290 SMTRY2 32 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 32 0.000000 -1.000000 0.000000 85.51700
REMARK 290 SMTRY1 33 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY2 33 0.000000 0.000000 1.000000 85.51700
REMARK 290 SMTRY3 33 1.000000 0.000000 0.000000 85.51700
REMARK 290 SMTRY1 34 0.000000 -1.000000 0.000000 85.51700
REMARK 290 SMTRY2 34 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY3 34 -1.000000 0.000000 0.000000 85.51700
REMARK 290 SMTRY1 35 0.000000 1.000000 0.000000 85.51700
REMARK 290 SMTRY2 35 0.000000 0.000000 -1.000000 85.51700
REMARK 290 SMTRY3 35 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY1 36 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY2 36 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY3 36 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY1 37 0.000000 1.000000 0.000000 128.27550
REMARK 290 SMTRY2 37 1.000000 0.000000 0.000000 128.27550
REMARK 290 SMTRY3 37 0.000000 0.000000 -1.000000 42.75850
REMARK 290 SMTRY1 38 0.000000 -1.000000 0.000000 42.75850
REMARK 290 SMTRY2 38 -1.000000 0.000000 0.000000 128.27550
REMARK 290 SMTRY3 38 0.000000 0.000000 -1.000000 128.27550
REMARK 290 SMTRY1 39 0.000000 1.000000 0.000000 42.75850
REMARK 290 SMTRY2 39 -1.000000 0.000000 0.000000 42.75850
REMARK 290 SMTRY3 39 0.000000 0.000000 1.000000 42.75850
REMARK 290 SMTRY1 40 0.000000 -1.000000 0.000000 128.27550
REMARK 290 SMTRY2 40 1.000000 0.000000 0.000000 42.75850
REMARK 290 SMTRY3 40 0.000000 0.000000 1.000000 128.27550
REMARK 290 SMTRY1 41 1.000000 0.000000 0.000000 128.27550
REMARK 290 SMTRY2 41 0.000000 0.000000 1.000000 128.27550
REMARK 290 SMTRY3 41 0.000000 -1.000000 0.000000 42.75850
REMARK 290 SMTRY1 42 -1.000000 0.000000 0.000000 128.27550
REMARK 290 SMTRY2 42 0.000000 0.000000 1.000000 42.75850
REMARK 290 SMTRY3 42 0.000000 1.000000 0.000000 128.27550
REMARK 290 SMTRY1 43 -1.000000 0.000000 0.000000 42.75850
REMARK 290 SMTRY2 43 0.000000 0.000000 -1.000000 128.27550
REMARK 290 SMTRY3 43 0.000000 -1.000000 0.000000 128.27550
REMARK 290 SMTRY1 44 1.000000 0.000000 0.000000 42.75850
REMARK 290 SMTRY2 44 0.000000 0.000000 -1.000000 42.75850
REMARK 290 SMTRY3 44 0.000000 1.000000 0.000000 42.75850
REMARK 290 SMTRY1 45 0.000000 0.000000 1.000000 128.27550
REMARK 290 SMTRY2 45 0.000000 1.000000 0.000000 128.27550
REMARK 290 SMTRY3 45 -1.000000 0.000000 0.000000 42.75850
REMARK 290 SMTRY1 46 0.000000 0.000000 1.000000 42.75850
REMARK 290 SMTRY2 46 0.000000 -1.000000 0.000000 42.75850
REMARK 290 SMTRY3 46 1.000000 0.000000 0.000000 42.75850
REMARK 290 SMTRY1 47 0.000000 0.000000 -1.000000 128.27550
REMARK 290 SMTRY2 47 0.000000 1.000000 0.000000 42.75850
REMARK 290 SMTRY3 47 1.000000 0.000000 0.000000 128.27550
REMARK 290 SMTRY1 48 0.000000 0.000000 -1.000000 42.75850
REMARK 290 SMTRY2 48 0.000000 -1.000000 0.000000 128.27550
REMARK 290 SMTRY3 48 -1.000000 0.000000 0.000000 128.27550
REMARK 290 SMTRY1 49 1.000000 0.000000 0.000000 85.51700
REMARK 290 SMTRY2 49 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 49 0.000000 0.000000 1.000000 85.51700
REMARK 290 SMTRY1 50 -1.000000 0.000000 0.000000 85.51700
REMARK 290 SMTRY2 50 0.000000 -1.000000 0.000000 85.51700
REMARK 290 SMTRY3 50 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 51 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 51 0.000000 1.000000 0.000000 85.51700
REMARK 290 SMTRY3 51 0.000000 0.000000 -1.000000 85.51700
REMARK 290 SMTRY1 52 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 52 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 52 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 53 0.000000 0.000000 1.000000 85.51700
REMARK 290 SMTRY2 53 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 53 0.000000 1.000000 0.000000 85.51700
REMARK 290 SMTRY1 54 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY2 54 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 54 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY1 55 0.000000 0.000000 -1.000000 85.51700
REMARK 290 SMTRY2 55 -1.000000 0.000000 0.000000 85.51700
REMARK 290 SMTRY3 55 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY1 56 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY2 56 1.000000 0.000000 0.000000 85.51700
REMARK 290 SMTRY3 56 0.000000 -1.000000 0.000000 85.51700
REMARK 290 SMTRY1 57 0.000000 1.000000 0.000000 85.51700
REMARK 290 SMTRY2 57 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY3 57 1.000000 0.000000 0.000000 85.51700
REMARK 290 SMTRY1 58 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY2 58 0.000000 0.000000 1.000000 85.51700
REMARK 290 SMTRY3 58 -1.000000 0.000000 0.000000 85.51700
REMARK 290 SMTRY1 59 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY2 59 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY3 59 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY1 60 0.000000 -1.000000 0.000000 85.51700
REMARK 290 SMTRY2 60 0.000000 0.000000 -1.000000 85.51700
REMARK 290 SMTRY3 60 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY1 61 0.000000 1.000000 0.000000 42.75850
REMARK 290 SMTRY2 61 1.000000 0.000000 0.000000 42.75850
REMARK 290 SMTRY3 61 0.000000 0.000000 -1.000000 42.75850
REMARK 290 SMTRY1 62 0.000000 -1.000000 0.000000 128.27550
REMARK 290 SMTRY2 62 -1.000000 0.000000 0.000000 42.75850
REMARK 290 SMTRY3 62 0.000000 0.000000 -1.000000 128.27550
REMARK 290 SMTRY1 63 0.000000 1.000000 0.000000 128.27550
REMARK 290 SMTRY2 63 -1.000000 0.000000 0.000000 128.27550
REMARK 290 SMTRY3 63 0.000000 0.000000 1.000000 42.75850
REMARK 290 SMTRY1 64 0.000000 -1.000000 0.000000 42.75850
REMARK 290 SMTRY2 64 1.000000 0.000000 0.000000 128.27550
REMARK 290 SMTRY3 64 0.000000 0.000000 1.000000 128.27550
REMARK 290 SMTRY1 65 1.000000 0.000000 0.000000 42.75850
REMARK 290 SMTRY2 65 0.000000 0.000000 1.000000 42.75850
REMARK 290 SMTRY3 65 0.000000 -1.000000 0.000000 42.75850
REMARK 290 SMTRY1 66 -1.000000 0.000000 0.000000 42.75850
REMARK 290 SMTRY2 66 0.000000 0.000000 1.000000 128.27550
REMARK 290 SMTRY3 66 0.000000 1.000000 0.000000 128.27550
REMARK 290 SMTRY1 67 -1.000000 0.000000 0.000000 128.27550
REMARK 290 SMTRY2 67 0.000000 0.000000 -1.000000 42.75850
REMARK 290 SMTRY3 67 0.000000 -1.000000 0.000000 128.27550
REMARK 290 SMTRY1 68 1.000000 0.000000 0.000000 128.27550
REMARK 290 SMTRY2 68 0.000000 0.000000 -1.000000 128.27550
REMARK 290 SMTRY3 68 0.000000 1.000000 0.000000 42.75850
REMARK 290 SMTRY1 69 0.000000 0.000000 1.000000 42.75850
REMARK 290 SMTRY2 69 0.000000 1.000000 0.000000 42.75850
REMARK 290 SMTRY3 69 -1.000000 0.000000 0.000000 42.75850
REMARK 290 SMTRY1 70 0.000000 0.000000 1.000000 128.27550
REMARK 290 SMTRY2 70 0.000000 -1.000000 0.000000 128.27550
REMARK 290 SMTRY3 70 1.000000 0.000000 0.000000 42.75850
REMARK 290 SMTRY1 71 0.000000 0.000000 -1.000000 42.75850
REMARK 290 SMTRY2 71 0.000000 1.000000 0.000000 128.27550
REMARK 290 SMTRY3 71 1.000000 0.000000 0.000000 128.27550
REMARK 290 SMTRY1 72 0.000000 0.000000 -1.000000 128.27550
REMARK 290 SMTRY2 72 0.000000 -1.000000 0.000000 42.75850
REMARK 290 SMTRY3 72 -1.000000 0.000000 0.000000 128.27550
REMARK 290 SMTRY1 73 1.000000 0.000000 0.000000 85.51700
REMARK 290 SMTRY2 73 0.000000 1.000000 0.000000 85.51700
REMARK 290 SMTRY3 73 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 74 -1.000000 0.000000 0.000000 85.51700
REMARK 290 SMTRY2 74 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 74 0.000000 0.000000 1.000000 85.51700
REMARK 290 SMTRY1 75 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 75 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 75 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 76 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 76 0.000000 -1.000000 0.000000 85.51700
REMARK 290 SMTRY3 76 0.000000 0.000000 -1.000000 85.51700
REMARK 290 SMTRY1 77 0.000000 0.000000 1.000000 85.51700
REMARK 290 SMTRY2 77 1.000000 0.000000 0.000000 85.51700
REMARK 290 SMTRY3 77 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY1 78 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY2 78 -1.000000 0.000000 0.000000 85.51700
REMARK 290 SMTRY3 78 0.000000 -1.000000 0.000000 85.51700
REMARK 290 SMTRY1 79 0.000000 0.000000 -1.000000 85.51700
REMARK 290 SMTRY2 79 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 79 0.000000 1.000000 0.000000 85.51700
REMARK 290 SMTRY1 80 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY2 80 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 80 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY1 81 0.000000 1.000000 0.000000 85.51700
REMARK 290 SMTRY2 81 0.000000 0.000000 1.000000 85.51700
REMARK 290 SMTRY3 81 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY1 82 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY2 82 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY3 82 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY1 83 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY2 83 0.000000 0.000000 -1.000000 85.51700
REMARK 290 SMTRY3 83 -1.000000 0.000000 0.000000 85.51700
REMARK 290 SMTRY1 84 0.000000 -1.000000 0.000000 85.51700
REMARK 290 SMTRY2 84 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY3 84 1.000000 0.000000 0.000000 85.51700
REMARK 290 SMTRY1 85 0.000000 1.000000 0.000000 42.75850
REMARK 290 SMTRY2 85 1.000000 0.000000 0.000000 128.27550
REMARK 290 SMTRY3 85 0.000000 0.000000 -1.000000 128.27550
REMARK 290 SMTRY1 86 0.000000 -1.000000 0.000000 128.27550
REMARK 290 SMTRY2 86 -1.000000 0.000000 0.000000 128.27550
REMARK 290 SMTRY3 86 0.000000 0.000000 -1.000000 42.75850
REMARK 290 SMTRY1 87 0.000000 1.000000 0.000000 128.27550
REMARK 290 SMTRY2 87 -1.000000 0.000000 0.000000 42.75850
REMARK 290 SMTRY3 87 0.000000 0.000000 1.000000 128.27550
REMARK 290 SMTRY1 88 0.000000 -1.000000 0.000000 42.75850
REMARK 290 SMTRY2 88 1.000000 0.000000 0.000000 42.75850
REMARK 290 SMTRY3 88 0.000000 0.000000 1.000000 42.75850
REMARK 290 SMTRY1 89 1.000000 0.000000 0.000000 42.75850
REMARK 290 SMTRY2 89 0.000000 0.000000 1.000000 128.27550
REMARK 290 SMTRY3 89 0.000000 -1.000000 0.000000 128.27550
REMARK 290 SMTRY1 90 -1.000000 0.000000 0.000000 42.75850
REMARK 290 SMTRY2 90 0.000000 0.000000 1.000000 42.75850
REMARK 290 SMTRY3 90 0.000000 1.000000 0.000000 42.75850
REMARK 290 SMTRY1 91 -1.000000 0.000000 0.000000 128.27550
REMARK 290 SMTRY2 91 0.000000 0.000000 -1.000000 128.27550
REMARK 290 SMTRY3 91 0.000000 -1.000000 0.000000 42.75850
REMARK 290 SMTRY1 92 1.000000 0.000000 0.000000 128.27550
REMARK 290 SMTRY2 92 0.000000 0.000000 -1.000000 42.75850
REMARK 290 SMTRY3 92 0.000000 1.000000 0.000000 128.27550
REMARK 290 SMTRY1 93 0.000000 0.000000 1.000000 42.75850
REMARK 290 SMTRY2 93 0.000000 1.000000 0.000000 128.27550
REMARK 290 SMTRY3 93 -1.000000 0.000000 0.000000 128.27550
REMARK 290 SMTRY1 94 0.000000 0.000000 1.000000 128.27550
REMARK 290 SMTRY2 94 0.000000 -1.000000 0.000000 42.75850
REMARK 290 SMTRY3 94 1.000000 0.000000 0.000000 128.27550
REMARK 290 SMTRY1 95 0.000000 0.000000 -1.000000 42.75850
REMARK 290 SMTRY2 95 0.000000 1.000000 0.000000 42.75850
REMARK 290 SMTRY3 95 1.000000 0.000000 0.000000 42.75850
REMARK 290 SMTRY1 96 0.000000 0.000000 -1.000000 128.27550
REMARK 290 SMTRY2 96 0.000000 -1.000000 0.000000 128.27550
REMARK 290 SMTRY3 96 -1.000000 0.000000 0.000000 42.75850
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
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 AUTHOR DETERMINED BIOLOGICAL UNIT: TRIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC
REMARK 350 SOFTWARE USED: PQS
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 350 BIOMT1 2 0.000000 0.000000 -1.000000 171.03400
REMARK 350 BIOMT2 2 1.000000 0.000000 0.000000 85.51700
REMARK 350 BIOMT3 2 0.000000 -1.000000 0.000000 256.55100
REMARK 350 BIOMT1 3 0.000000 1.000000 0.000000 -85.51700
REMARK 350 BIOMT2 3 0.000000 0.000000 -1.000000 256.55100
REMARK 350 BIOMT3 3 -1.000000 0.000000 0.000000 171.03400
REMARK 375
REMARK 375 SPECIAL POSITION
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL
REMARK 375 POSITIONS.
REMARK 375
REMARK 375 ATOM RES CSSEQI
REMARK 375 HOH A2120 LIES ON A SPECIAL POSITION.
REMARK 465
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465
REMARK 465 M RES C SSSEQI
REMARK 465 VAL A 1
REMARK 465 PRO A 2
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 DISTANCE
REMARK 500 O HOH A 2102 O HOH A 2103 2.02
REMARK 500 O ASP A 68 O HOH A 2076 2.10
REMARK 500 O HOH A 2037 O HOH A 2038 2.12
REMARK 500 O HOH A 2082 O HOH A 2138 2.18
REMARK 500
REMARK 500 REMARK: NULL
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 A 2071 O HOH A 2071 75557 2.01
REMARK 500 O HOH A 2048 O HOH A 2048 75557 2.10
REMARK 500 O HOH A 2072 O HOH A 2076 75557 2.14
REMARK 500 O HOH A 2075 O HOH A 2075 75557 2.19
REMARK 500
REMARK 500 REMARK: NULL
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 PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 ASP A 24 CB - CG - OD2 ANGL. DEV. = 5.5 DEGREES
REMARK 500 ASP A 87 CB - CG - OD2 ANGL. DEV. = 6.1 DEGREES
REMARK 500 ILE A 162 CG1 - CB - CG2 ANGL. DEV. = 18.4 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 SER A 14 118.00 -167.64
REMARK 500
REMARK 500 REMARK: NULL
REMARK 525
REMARK 525 SOLVENT
REMARK 525
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE
REMARK 525 NUMBER; I=INSERTION CODE):
REMARK 525
REMARK 525 M RES CSSEQI
REMARK 525 HOH A2048 DISTANCE = 5.84 ANGSTROMS
REMARK 620
REMARK 620 METAL COORDINATION
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
REMARK 620
REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
REMARK 620 CU1 A1168 CU
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 MTE A1164 S1'
REMARK 620 2 MTE A1164 S2' 92.9
REMARK 620 3 HOH A2063 O 89.1 173.4
REMARK 620 4 HOH A2150 O 144.8 90.8 91.2
REMARK 620 N 1 2 3
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CU1 A1168
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MTE A1164
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PPI A1165
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE IMD A1166
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC5
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FMT A1167
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1EAV RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURES OF HUMAN GEPHYRIN AND PLANT CNX1 G DOMAINS -
REMARK 900 COMPARATIVE ANALYSIS AND FUNCTIONAL IMPLICATIONS
REMARK 900 RELATED ID: 1O8N RELATED DB: PDB
REMARK 900 THE ACTIVE SITE OF THE MOLYBDENUM COFACTOR BIOSENTHETIC PROTEIN
REMARK 900 DOMAIN CNX1G
REMARK 900 RELATED ID: 1O8O RELATED DB: PDB
REMARK 900 THE ACTIVE SITE OF THE MOLYBDENUM COFACTOR BIOSENTHETIC PROTEIN
REMARK 900 DOMAIN CNX1G
REMARK 900 RELATED ID: 1O8Q RELATED DB: PDB
REMARK 900 THE ACTIVE SITE OF THE MOLYBDENUM COFACTOR BIOSENTHETIC PROTEIN
REMARK 900 DOMAIN CNX1G
REMARK 900 RELATED ID: 1UUY RELATED DB: PDB
REMARK 900 STRUCTURE OF A MOLYBDOPTERIN-BOUND CNX1G DOMAIN LINKS MOLYBDENUM
REMARK 900 AND COPPER METABOLISM
DBREF 1UUX A 1 163 UNP Q39054 CNX1_ARATH 462 624
SEQRES 1 A 163 VAL PRO GLY PRO GLU TYR LYS VAL ALA ILE LEU THR VAL
SEQRES 2 A 163 SER ASP THR VAL SER ALA GLY ALA GLY PRO ASP ARG SER
SEQRES 3 A 163 GLY PRO ARG ALA VAL SER VAL VAL ASP SER SER SER GLU
SEQRES 4 A 163 LYS LEU GLY GLY ALA LYS VAL VAL ALA THR ALA VAL VAL
SEQRES 5 A 163 PRO ASP GLU VAL GLU ARG ILE LYS ASP ILE LEU GLN LYS
SEQRES 6 A 163 TRP SER ASP VAL ASP GLU MET ASP LEU ILE LEU THR LEU
SEQRES 7 A 163 GLY GLY THR GLY PHE THR PRO ARG ASP VAL THR PRO GLU
SEQRES 8 A 163 ALA THR LYS LYS VAL ILE GLU ARG GLU THR PRO GLY LEU
SEQRES 9 A 163 LEU PHE VAL MET MET GLN GLU SER LEU LYS ILE THR PRO
SEQRES 10 A 163 PHE ALA MET LEU SER ARG SER ALA ALA GLY ILE ARG GLY
SEQRES 11 A 163 SER THR LEU ILE ILE ASN MET PRO GLY ASN PRO ASN ALA
SEQRES 12 A 163 VAL ALA GLU CYS MET GLU ALA LEU LEU PRO ALA LEU LYS
SEQRES 13 A 163 HIS ALA LEU LYS GLN ILE ALA
HET MTE A1164 24
HET PPI A1165 5
HET IMD A1166 5
HET FMT A1167 3
HET CU1 A1168 1
HETNAM MTE PHOSPHONIC ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3,7,
HETNAM 2 MTE 8A,9,10,10A-HEXAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-
HETNAM 3 MTE ANTHRACEN-7-YLMETHYL)ESTER
HETNAM PPI PROPANOIC ACID
HETNAM IMD IMIDAZOLE
HETNAM FMT FORMIC ACID
HETNAM CU1 COPPER (I) ION
FORMUL 2 MTE C10 H14 N5 O6 P S2
FORMUL 3 PPI C3 H6 O2
FORMUL 4 IMD C3 H5 N2 1+
FORMUL 5 FMT C H2 O2
FORMUL 6 CU1 CU 1+
FORMUL 7 HOH *155(H2 O)
HELIX 1 1 SER A 14 ALA A 19 1 6
HELIX 2 2 ARG A 25 SER A 37 1 13
HELIX 3 3 GLU A 55 VAL A 69 1 15
HELIX 4 4 VAL A 88 ILE A 97 1 10
HELIX 5 5 THR A 101 THR A 116 1 16
HELIX 6 6 PRO A 117 SER A 122 5 6
HELIX 7 7 ASN A 140 ALA A 163 1 24
SHEET 1 AA 6 ALA A 44 VAL A 52 0
SHEET 2 AA 6 TYR A 6 VAL A 13 1 O TYR A 6 N LYS A 45
SHEET 3 AA 6 LEU A 74 LEU A 78 1 O LEU A 74 N ALA A 9
SHEET 4 AA 6 THR A 132 MET A 137 1 O LEU A 133 N ILE A 75
SHEET 5 AA 6 ALA A 126 ARG A 129 -1 O GLY A 127 N ILE A 134
SHEET 6 AA 6 ARG A 99 GLU A 100 -1 O ARG A 99 N ILE A 128
LINK S1' MTE A1164 CU CU1 A1168 1555 1555 2.26
LINK S2' MTE A1164 CU CU1 A1168 1555 1555 2.28
LINK CU CU1 A1168 O HOH A2063 1555 35466 2.53
LINK CU CU1 A1168 O HOH A2150 1555 35466 2.58
SITE 1 AC1 4 GLN A 161 MTE A1164 HOH A2063 HOH A2150
SITE 1 AC2 17 GLY A 79 GLY A 80 THR A 81 GLY A 82
SITE 2 AC2 17 ASP A 87 SER A 112 PHE A 118 ALA A 119
SITE 3 AC2 17 PRO A 138 GLY A 139 ASN A 140 ALA A 143
SITE 4 AC2 17 GLU A 146 GLN A 161 CU1 A1168 HOH A2096
SITE 5 AC2 17 HOH A2153
SITE 1 AC3 6 GLY A 20 GLY A 22 PRO A 23 ILE A 62
SITE 2 AC3 6 LYS A 65 TRP A 66
SITE 1 AC4 3 LEU A 105 PHE A 106 FMT A1167
SITE 1 AC5 5 PRO A 102 LEU A 105 IMD A1166 HOH A2154
SITE 2 AC5 5 HOH A2155
CRYST1 171.034 171.034 171.034 90.00 90.00 90.00 F 41 3 2 96
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 0.005847 0.000000 0.000000 0.00000
SCALE2 0.000000 0.005847 0.000000 0.00000
SCALE3 0.000000 0.000000 0.005847 0.00000
(ATOM LINES ARE NOT SHOWN.)
END
