REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 1.90 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : BUSTER-TNT 2.1.1 REMARK 3 AUTHORS : BLANC,ROVERSI,VONRHEIN,BRICOGNE,TRONRUD, REMARK 3 : TEN EYCK,MATTHEWS REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.90 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 106.60 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 99.0 REMARK 3 NUMBER OF REFLECTIONS : 77149 REMARK 3 REMARK 3 USING DATA ABOVE SIGMA CUTOFF. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING + TEST SET) : 0.172 REMARK 3 R VALUE (WORKING SET) : 0.171 REMARK 3 FREE R VALUE : 0.214 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 2.000 REMARK 3 FREE R VALUE TEST SET COUNT : 1541 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 9 REMARK 3 BIN RESOLUTION RANGE HIGH (ANGSTROMS) : 1.90 REMARK 3 BIN RESOLUTION RANGE LOW (ANGSTROMS) : 2.01 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 99.02 REMARK 3 REFLECTIONS IN BIN (WORKING + TEST SET) : 12064 REMARK 3 BIN R VALUE (WORKING + TEST SET) : 21.8900 REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 11839 REMARK 3 BIN R VALUE (WORKING SET) : 0.2184 REMARK 3 BIN FREE R VALUE : 0.2462 REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 1.87 REMARK 3 BIN FREE R VALUE TEST SET COUNT : 225 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 6582 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 5 REMARK 3 SOLVENT ATOMS : 922 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 30.45 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 38.04 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 5.25854 REMARK 3 B22 (A**2) : -2.88612 REMARK 3 B33 (A**2) : -2.37242 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : 2.55985 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : NULL REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES RMS WEIGHT COUNT REMARK 3 BOND LENGTHS (A) : 0.010 ; 2.000 ; 6768 REMARK 3 BOND ANGLES (DEGREES) : 1.254 ; 2.000 ; 9160 REMARK 3 TORSION ANGLES (DEGREES) : 18.220 ; 0.000 ; 1296 REMARK 3 PSEUDOROTATION ANGLES (DEGREES) : NULL ; NULL ; NULL REMARK 3 TRIGONAL CARBON PLANES (A) : 0.011 ; 2.000 ; 152 REMARK 3 GENERAL PLANES (A) : 0.020 ; 5.000 ; 968 REMARK 3 ISOTROPIC THERMAL FACTORS (A**2) : 1.670 ; 20.000; 6768 REMARK 3 NON-BONDED CONTACTS (A) : 0.053 ; 5.000 ; 104 REMARK 3 REMARK 3 INCORRECT CHIRAL-CENTERS (COUNT) : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 3D85 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 06-JUN-08. REMARK 100 THE RCSB ID CODE IS RCSB047712. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 24-OCT-05 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 7 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 17-ID REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.0 REMARK 200 MONOCHROMATOR : CRYOGENICALLY-COOLED SI(111) REMARK 200 DOUBLE-CRYSTAL SYSTEM REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 210 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : HKL-2000 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 77159 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.900 REMARK 200 RESOLUTION RANGE LOW (A) : 106.600 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 99.6 REMARK 200 DATA REDUNDANCY : 3.800 REMARK 200 R MERGE (I) : 0.08200 REMARK 200 R SYM (I) : 0.08200 REMARK 200 FOR THE DATA SET : 15.6000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.90 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.96 REMARK 200 COMPLETENESS FOR SHELL (%) : 99.6 REMARK 200 DATA REDUNDANCY IN SHELL : 3.80 REMARK 200 R MERGE FOR SHELL (I) : 0.46600 REMARK 200 R SYM FOR SHELL (I) : 0.46600 REMARK 200 FOR SHELL : 3.100 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: 1NGY REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 49.74 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.45 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 10% MPD, 7% PEG 6000, 100MM REMARK 280 IMIDAZOLE, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 295K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,Y+1/2,-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 31.04550 REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 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 300 REMARK: THE BIOLOGICAL ASSEMBLY IS A HETERO-TETRAMER WITH CHAINS REMARK 300 A AND B REPRESENTING THE FAB, CHAIN C IS IL-23 SUBUNIT P19 AND REMARK 300 CHAIN D IS IL-23 SUBUNIT P40. ONE HETERO-TETRAMER IS LOCATED REMARK 300 WITHIN THE ASYMMETRIC UNIT. 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: TETRAMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 7440 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 39710 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -63.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: C, D, A, B 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 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 CYS A 214 REMARK 465 SER B 132 REMARK 465 CYS B 218 REMARK 465 ASP B 219 REMARK 465 LYS B 220 REMARK 465 THR B 221 REMARK 465 HIS B 222 REMARK 465 THR B 223 REMARK 465 ARG C 1 REMARK 465 ALA C 2 REMARK 465 VAL C 3 REMARK 465 PRO C 4 REMARK 465 GLY C 5 REMARK 465 GLY C 6 REMARK 465 SER C 7 REMARK 465 SER C 8 REMARK 465 GLY C 33 REMARK 465 HIS C 34 REMARK 465 MET C 35 REMARK 465 ASP C 36 REMARK 465 LEU C 37 REMARK 465 ARG C 38 REMARK 465 GLU C 39 REMARK 465 GLU C 40 REMARK 465 GLY C 41 REMARK 465 ASP C 42 REMARK 465 GLU C 43 REMARK 465 GLU C 44 REMARK 465 THR C 45 REMARK 465 THR C 46 REMARK 465 ASN C 47 REMARK 465 GLU C 119 REMARK 465 GLY C 120 REMARK 465 HIS C 121 REMARK 465 HIS C 122 REMARK 465 TRP C 123 REMARK 465 GLU C 124 REMARK 465 THR C 125 REMARK 465 GLN C 126 REMARK 465 GLN C 127 REMARK 465 ILE C 128 REMARK 465 PRO C 129 REMARK 465 SER C 130 REMARK 465 SER C 169 REMARK 465 PRO C 170 REMARK 465 GLY C 171 REMARK 465 SER C 172 REMARK 465 HIS C 173 REMARK 465 HIS C 174 REMARK 465 HIS C 175 REMARK 465 HIS C 176 REMARK 465 HIS C 177 REMARK 465 HIS C 178 REMARK 465 GLU D 100 REMARK 465 PRO D 101 REMARK 465 LYS D 102 REMARK 465 GLY D 160 REMARK 465 ASP D 161 REMARK 465 LYS D 225 REMARK 465 ASN D 226 REMARK 465 SER D 227 REMARK 465 ARG D 228 REMARK 465 LYS D 258 REMARK 465 SER D 259 REMARK 465 LYS D 260 REMARK 465 ARG D 261 REMARK 465 GLU D 262 REMARK 465 LYS D 263 REMARK 465 SER D 306 REMARK 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS(M=MODEL NUMBER; REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 470 I=INSERTION CODE): REMARK 470 M RES CSSEQI ATOMS REMARK 470 LYS B 216 NZ REMARK 470 LYS D 99 CG CD CE NZ REMARK 470 ASN D 103 CG OD1 ND2 REMARK 470 ARG D 159 CG CD NE CZ NH1 NH2 REMARK 470 ASN D 162 CG OD1 ND2 REMARK 470 LYS D 222 CG CD CE NZ REMARK 470 LEU D 224 CG CD1 CD2 REMARK 470 LYS D 264 CD CE NZ REMARK 470 ARG D 266 NE CZ NH1 NH2 REMARK 470 ARG D 279 CD NE CZ NH1 NH2 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 B 638 O HOH B 666 2.16 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 PRO D 20 C - N - CA ANGL. DEV. = 19.7 DEGREES REMARK 500 PRO D 20 C - N - CD ANGL. DEV. = -19.2 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 30 -126.24 51.12 REMARK 500 ALA A 51 -44.08 73.22 REMARK 500 SER A 52 -0.34 -140.44 REMARK 500 ASN A 138 71.77 49.94 REMARK 500 SER B 85 61.62 37.36 REMARK 500 ASN B 99 134.61 -38.41 REMARK 500 SER B 134 -142.90 -58.04 REMARK 500 GLN C 117 80.09 -159.14 REMARK 500 PRO D 17 124.95 -28.81 REMARK 500 ASP D 18 60.66 79.57 REMARK 500 ALA D 19 -139.27 25.61 REMARK 500 ASP D 41 -132.56 54.57 REMARK 500 LEU D 75 -61.49 -95.30 REMARK 500 THR D 92 54.43 -144.17 REMARK 500 LYS D 104 73.67 -32.73 REMARK 500 LYS D 195 -109.80 61.86 REMARK 500 ASN D 218 49.65 37.82 REMARK 500 TYR D 246 -62.06 -104.07 REMARK 500 ASN D 281 -6.22 84.13 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 C1063 DISTANCE = 5.39 ANGSTROMS REMARK 525 HOH C1073 DISTANCE = 6.98 ANGSTROMS REMARK 525 HOH C1257 DISTANCE = 5.26 ANGSTROMS REMARK 525 HOH C1359 DISTANCE = 7.17 ANGSTROMS REMARK 525 HOH A 677 DISTANCE = 5.41 ANGSTROMS REMARK 525 HOH A 691 DISTANCE = 5.87 ANGSTROMS REMARK 525 HOH B1017 DISTANCE = 5.50 ANGSTROMS REMARK 525 HOH B1043 DISTANCE = 5.21 ANGSTROMS REMARK 525 HOH A 719 DISTANCE = 7.74 ANGSTROMS REMARK 525 HOH D1249 DISTANCE = 5.12 ANGSTROMS REMARK 525 HOH A 730 DISTANCE = 9.53 ANGSTROMS REMARK 525 HOH D1406 DISTANCE = 5.37 ANGSTROMS REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MPD B 501 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MPD A 502 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1F45 RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF IL-12 REMARK 900 RELATED ID: 3D87 RELATED DB: PDB