REMARK 2 REMARK 2 RESOLUTION. 3.00 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE: DEV_998) REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE- REMARK 3 : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO, REMARK 3 : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL REMARK 3 : MORIARTY,REETAL PAI,RANDY READ,JANE REMARK 3 : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM REMARK 3 : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH, REMARK 3 : LAURENT STORONI,TOM TERWILLIGER,PETER REMARK 3 : ZWART REMARK 3 REMARK 3 REFINEMENT TARGET : ML REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 3.00 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 47.32 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.260 REMARK 3 COMPLETENESS FOR RANGE (%) : 99.2 REMARK 3 NUMBER OF REFLECTIONS : 22628 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.262 REMARK 3 R VALUE (WORKING SET) : 0.260 REMARK 3 FREE R VALUE : 0.299 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.150 REMARK 3 FREE R VALUE TEST SET COUNT : 1892 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS). REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE REMARK 3 1 47.3249 - 7.2225 0.99 2533 112 0.1919 0.1596 REMARK 3 2 7.2225 - 5.7359 1.00 2507 128 0.2389 0.2855 REMARK 3 3 5.7359 - 5.0117 1.00 2510 116 0.2236 0.2901 REMARK 3 4 5.0117 - 4.5539 0.99 2497 141 0.2108 0.2197 REMARK 3 5 4.5539 - 4.2277 0.99 2493 133 0.2271 0.2624 REMARK 3 6 4.2277 - 3.9786 0.99 2484 133 0.2655 0.2872 REMARK 3 7 3.9786 - 3.7794 0.99 2518 136 0.2759 0.3252 REMARK 3 8 3.7794 - 3.6150 0.99 2424 168 0.2996 0.3371 REMARK 3 9 3.6150 - 3.4759 0.99 2498 134 0.2931 0.3671 REMARK 3 10 3.4759 - 3.3560 0.99 2471 150 0.3175 0.3697 REMARK 3 11 3.3560 - 3.2510 0.99 2514 107 0.3332 0.4585 REMARK 3 12 3.2510 - 3.1581 0.99 2488 111 0.3272 0.3515 REMARK 3 13 3.1581 - 3.0750 0.99 2468 143 0.3404 0.4182 REMARK 3 14 3.0750 - 3.0000 0.99 2469 180 0.3607 0.4122 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.10 REMARK 3 SHRINKAGE RADIUS : 0.86 REMARK 3 K_SOL : 0.33 REMARK 3 B_SOL : 47.55 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.470 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 33.130 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 53.04 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 88.98 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -25.67420 REMARK 3 B22 (A**2) : -25.67420 REMARK 3 B33 (A**2) : 43.77510 REMARK 3 B12 (A**2) : -0.00000 REMARK 3 B13 (A**2) : 0.00000 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 TWINNING INFORMATION. REMARK 3 FRACTION: NULL REMARK 3 OPERATOR: NULL REMARK 3 REMARK 3 DEVIATIONS FROM IDEAL VALUES. REMARK 3 RMSD COUNT REMARK 3 BOND : 0.002 6330 REMARK 3 ANGLE : 0.589 8598 REMARK 3 CHIRALITY : 0.038 969 REMARK 3 PLANARITY : 0.003 1095 REMARK 3 DIHEDRAL : 11.595 2317 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 6 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: (CHAIN G AND (RESID 44:253 OR RESID 476:492 ) ) REMARK 3 ORIGIN FOR THE GROUP (A): -83.1422 -73.9563 -31.6391 REMARK 3 T TENSOR REMARK 3 T11: 0.5950 T22: 0.8109 REMARK 3 T33: 2.3002 T12: -0.0680 REMARK 3 T13: -0.6189 T23: -0.6386 REMARK 3 L TENSOR REMARK 3 L11: 1.0171 L22: 1.2430 REMARK 3 L33: 0.1084 L12: 0.5748 REMARK 3 L13: -0.2561 L23: 0.0521 REMARK 3 S TENSOR REMARK 3 S11: 0.2083 S12: 0.3003 S13: -0.4343 REMARK 3 S21: -0.3915 S22: 0.2776 S23: -0.1112 REMARK 3 S31: 0.4252 S32: -0.1166 S33: -0.0884 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: (CHAIN G AND RESID 254:475 ) REMARK 3 ORIGIN FOR THE GROUP (A): -63.4572 -69.0440 -20.2550 REMARK 3 T TENSOR REMARK 3 T11: 0.5603 T22: 0.8013 REMARK 3 T33: 2.1825 T12: 0.1533 REMARK 3 T13: -0.4353 T23: -0.5628 REMARK 3 L TENSOR REMARK 3 L11: 1.2121 L22: 0.2773 REMARK 3 L33: 1.0217 L12: -0.2134 REMARK 3 L13: -0.0148 L23: 0.0065 REMARK 3 S TENSOR REMARK 3 S11: 0.2856 S12: 0.1289 S13: -1.1232 REMARK 3 S21: -0.1013 S22: 0.3020 S23: -0.2111 REMARK 3 S31: 0.2910 S32: 0.5703 S33: -0.3572 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: (CHAIN H AND RESID 1:113 ) REMARK 3 ORIGIN FOR THE GROUP (A): -74.1919 -49.2601 -5.2822 REMARK 3 T TENSOR REMARK 3 T11: 0.3923 T22: 0.4130 REMARK 3 T33: 0.7361 T12: -0.0082 REMARK 3 T13: -0.0142 T23: 0.2377 REMARK 3 L TENSOR REMARK 3 L11: 2.7740 L22: 2.8019 REMARK 3 L33: 5.2397 L12: -0.0034 REMARK 3 L13: 1.5859 L23: 1.6051 REMARK 3 S TENSOR REMARK 3 S11: 0.2035 S12: -0.4708 S13: -1.3266 REMARK 3 S21: 0.3233 S22: -0.1128 S23: -0.0966 REMARK 3 S31: 0.2767 S32: -0.3242 S33: -0.1017 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: (CHAIN H AND RESID 114:213 ) REMARK 3 ORIGIN FOR THE GROUP (A): -66.5136 -17.6197 14.5934 REMARK 3 T TENSOR REMARK 3 T11: 1.1441 T22: 0.7887 REMARK 3 T33: 0.2047 T12: -0.1362 REMARK 3 T13: 0.1362 T23: 0.0544 REMARK 3 L TENSOR REMARK 3 L11: 2.1424 L22: 1.6295 REMARK 3 L33: 5.8217 L12: -0.7063 REMARK 3 L13: -1.0096 L23: 0.6117 REMARK 3 S TENSOR REMARK 3 S11: 0.4588 S12: -0.5055 S13: 0.4313 REMARK 3 S21: 0.2985 S22: 0.0193 S23: -0.0846 REMARK 3 S31: -1.4217 S32: 0.4576 S33: -0.2975 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: (CHAIN L AND RESID 1:108 ) REMARK 3 ORIGIN FOR THE GROUP (A): -79.3904 -30.5942 -18.9831 REMARK 3 T TENSOR REMARK 3 T11: 0.6273 T22: 0.5094 REMARK 3 T33: 0.0797 T12: 0.0151 REMARK 3 T13: -0.0324 T23: 0.0184 REMARK 3 L TENSOR REMARK 3 L11: 1.7982 L22: 2.2793 REMARK 3 L33: 3.2124 L12: -0.3401 REMARK 3 L13: 0.5570 L23: -0.7374 REMARK 3 S TENSOR REMARK 3 S11: -0.1314 S12: 0.3259 S13: 0.1481 REMARK 3 S21: -0.1938 S22: 0.1723 S23: -0.0554 REMARK 3 S31: -0.5181 S32: -0.1893 S33: -0.0123 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: (CHAIN L AND RESID 109:211 ) REMARK 3 ORIGIN FOR THE GROUP (A): -57.9727 -14.9048 1.2054 REMARK 3 T TENSOR REMARK 3 T11: 0.9511 T22: 0.6872 REMARK 3 T33: 0.1365 T12: -0.1103 REMARK 3 T13: -0.0246 T23: -0.0768 REMARK 3 L TENSOR REMARK 3 L11: 2.3497 L22: 1.7518 REMARK 3 L33: 3.8687 L12: 0.0769 REMARK 3 L13: 0.4582 L23: -0.1654 REMARK 3 S TENSOR REMARK 3 S11: 0.0238 S12: -0.2437 S13: 0.0101 REMARK 3 S21: 0.2583 S22: -0.4834 S23: -0.1261 REMARK 3 S31: -0.1937 S32: 0.6846 S33: 0.2711 REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: RESIDUE (G ASN 462 ) AND RESIDUE (G ASP REMARK 3 464 ) ARE LINKED TOGETHER REMARK 4 REMARK 4 4LSV COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-JUL-13. REMARK 100 THE RCSB ID CODE IS RCSB081043. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 14-OCT-11 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 6.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 22-ID REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.0000 REMARK 200 MONOCHROMATOR : APD 22-ID REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MARMOSAIC 300 MM CCD REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS REMARK 200 DATA SCALING SOFTWARE : XSCALE REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 22670 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.840 REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 98.5 REMARK 200 DATA REDUNDANCY : 7.300 REMARK 200 R MERGE (I) : 0.09100 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 17.4600 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.84 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 3.02 REMARK 200 COMPLETENESS FOR SHELL (%) : 95.5 REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : 0.52400 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 3.320 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: PHASER REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 54.92 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.73 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1M IMIDAZOLE, 11% PEG 3350, 0.5M REMARK 280 NACL, 0.2M MGCL2, PH 6.5, VAPOR DIFFUSION, SITTING DROP, REMARK 280 TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 4 2 2 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 -Y,X,Z REMARK 290 4555 Y,-X,Z REMARK 290 5555 -X,Y,-Z REMARK 290 6555 X,-Y,-Z REMARK 290 7555 Y,X,-Z REMARK 290 8555 -Y,-X,-Z REMARK 290 9555 X+1/2,Y+1/2,Z+1/2 REMARK 290 10555 -X+1/2,-Y+1/2,Z+1/2 REMARK 290 11555 -Y+1/2,X+1/2,Z+1/2 REMARK 290 12555 Y+1/2,-X+1/2,Z+1/2 REMARK 290 13555 -X+1/2,Y+1/2,-Z+1/2 REMARK 290 14555 X+1/2,-Y+1/2,-Z+1/2 REMARK 290 15555 Y+1/2,X+1/2,-Z+1/2 REMARK 290 16555 -Y+1/2,-X+1/2,-Z+1/2 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 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 7 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 7 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 8 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 8 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 9 1.000000 0.000000 0.000000 95.80750 REMARK 290 SMTRY2 9 0.000000 1.000000 0.000000 95.80750 REMARK 290 SMTRY3 9 0.000000 0.000000 1.000000 51.97500 REMARK 290 SMTRY1 10 -1.000000 0.000000 0.000000 95.80750 REMARK 290 SMTRY2 10 0.000000 -1.000000 0.000000 95.80750 REMARK 290 SMTRY3 10 0.000000 0.000000 1.000000 51.97500 REMARK 290 SMTRY1 11 0.000000 -1.000000 0.000000 95.80750 REMARK 290 SMTRY2 11 1.000000 0.000000 0.000000 95.80750 REMARK 290 SMTRY3 11 0.000000 0.000000 1.000000 51.97500 REMARK 290 SMTRY1 12 0.000000 1.000000 0.000000 95.80750 REMARK 290 SMTRY2 12 -1.000000 0.000000 0.000000 95.80750 REMARK 290 SMTRY3 12 0.000000 0.000000 1.000000 51.97500 REMARK 290 SMTRY1 13 -1.000000 0.000000 0.000000 95.80750 REMARK 290 SMTRY2 13 0.000000 1.000000 0.000000 95.80750 REMARK 290 SMTRY3 13 0.000000 0.000000 -1.000000 51.97500 REMARK 290 SMTRY1 14 1.000000 0.000000 0.000000 95.80750 REMARK 290 SMTRY2 14 0.000000 -1.000000 0.000000 95.80750 REMARK 290 SMTRY3 14 0.000000 0.000000 -1.000000 51.97500 REMARK 290 SMTRY1 15 0.000000 1.000000 0.000000 95.80750 REMARK 290 SMTRY2 15 1.000000 0.000000 0.000000 95.80750 REMARK 290 SMTRY3 15 0.000000 0.000000 -1.000000 51.97500 REMARK 290 SMTRY1 16 0.000000 -1.000000 0.000000 95.80750 REMARK 290 SMTRY2 16 -1.000000 0.000000 0.000000 95.80750 REMARK 290 SMTRY3 16 0.000000 0.000000 -1.000000 51.97500 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: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 9290 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 35220 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 26.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: G, H, L 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 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 G 609 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 ASN G 317 REMARK 465 GLY G 318 REMARK 465 GLY G 319 REMARK 465 SER G 320 REMARK 465 GLY G 321 REMARK 465 SER G 322 REMARK 465 GLY G 323 REMARK 465 GLY G 324 REMARK 465 ASN G 325 REMARK 465 ILE G 326 REMARK 465 ARG G 327 REMARK 465 SER G 460A REMARK 465 ASN G 460B REMARK 465 GLU G 460C REMARK 465 THR G 460D REMARK 465 GLY H 133 REMARK 465 GLY H 134 REMARK 465 LYS H 214 REMARK 465 SER H 215 REMARK 465 CYS H 216 REMARK 465 GLY L 212 REMARK 465 GLU L 213 REMARK 465 CYS L 214 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 O6 NAG G 505 O HOH G 625 1.93 REMARK 500 ND2 ASN G 234 C2 NAG G 501 2.13 REMARK 500 ND2 ASN G 448 C2 NAG G 510 2.19 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 O4 NAG G 502 O4 NAG G 502 7554 2.16 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 ALA G 73 -12.88 -151.23 REMARK 500 PRO G 76 150.35 -49.84 REMARK 500 ASN G 94 102.08 -162.69 REMARK 500 SER G 115 -93.82 -88.24 REMARK 500 LEU G 116 89.33 -62.57 REMARK 500 GLN G 258 -58.58 60.16 REMARK 500 GLU G 268 -160.35 -71.50 REMARK 500 ASN G 276 114.11 -164.95 REMARK 500 HIS G 374 101.83 -56.40 REMARK 500 ASN G 392 68.47 -152.62 REMARK 500 THR G 406 -100.83 -81.54 REMARK 500 ASN G 411 37.11 -154.70 REMARK 500 GLN G 428 -76.81 -68.28 REMARK 500 PRO G 438 172.85 -57.90 REMARK 500 GLN H 43 -148.42 52.19 REMARK 500 SER H 71C -158.95 -114.00 REMARK 500 TRP H 71D -72.47 -68.40 REMARK 500 LYS H 82A -79.32 -64.79 REMARK 500 SER H 115 -112.89 55.58 REMARK 500 SER H 130 59.13 -114.81 REMARK 500 THR H 131 -40.03 64.56 REMARK 500 PRO H 147 -157.77 -102.23 REMARK 500 LEU L 47 -60.85 -121.44 REMARK 500 SER L 52 -44.15 -135.24 REMARK 500 ASN L 77 77.97 51.49 REMARK 500 TYR L 91 -116.27 51.63 REMARK 500 ASN L 138 91.51 57.18 REMARK 500 PRO L 141 -162.14 -78.53 REMARK 500 ASN L 158 35.73 -149.05 REMARK 500 GLU L 187 44.68 -98.54 REMARK 500 LYS L 190 -63.65 -125.65 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 G 607 DISTANCE = 5.17 ANGSTROMS REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 501 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 502 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 503 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 504 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 505 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 506 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 507 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 508 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 509 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 510 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG L 301 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE IMD L 302 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 3NGB RELATED DB: PDB REMARK 900 RELATED ID: 3SE8 RELATED DB: PDB REMARK 900 RELATED ID: 3SE9 RELATED DB: PDB REMARK 900 RELATED ID: 4JPV RELATED DB: PDB REMARK 900 RELATED ID: 4JPW RELATED DB: PDB REMARK 900 RELATED ID: 4U7Y RELATED DB: PDB REMARK 900 RELATED ID: 4JB9 RELATED DB: PDB REMARK 900 RELATED ID: 4J6R RELATED DB: PDB