REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 2.95 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE) 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) : 2.95 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 81.13 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 2.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 96.0 REMARK 3 NUMBER OF REFLECTIONS : 38903 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.236 REMARK 3 R VALUE (WORKING SET) : 0.235 REMARK 3 FREE R VALUE : 0.269 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 REMARK 3 FREE R VALUE TEST SET COUNT : 1945 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 81.1606 - 7.1085 0.96 2635 163 0.2018 0.2129 REMARK 3 2 7.1085 - 5.6426 0.96 2662 123 0.2098 0.2157 REMARK 3 3 5.6426 - 4.9295 0.96 2644 133 0.1703 0.1937 REMARK 3 4 4.9295 - 4.4788 0.96 2640 134 0.1643 0.1822 REMARK 3 5 4.4788 - 4.1578 0.96 2674 126 0.1795 0.2364 REMARK 3 6 4.1578 - 3.9127 0.96 2664 120 0.2085 0.2243 REMARK 3 7 3.9127 - 3.7167 0.96 2622 153 0.2168 0.2432 REMARK 3 8 3.7167 - 3.5549 0.96 2654 150 0.2338 0.2802 REMARK 3 9 3.5549 - 3.4181 0.96 2608 145 0.2584 0.2913 REMARK 3 10 3.4181 - 3.3001 0.96 2607 138 0.2786 0.3430 REMARK 3 11 3.3001 - 3.1969 0.95 2671 142 0.2878 0.3130 REMARK 3 12 3.1969 - 3.1055 0.96 2611 136 0.3012 0.3918 REMARK 3 13 3.1055 - 3.0238 0.96 2633 163 0.3246 0.3521 REMARK 3 14 3.0238 - 2.9500 0.95 2633 119 0.3447 0.4061 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.11 REMARK 3 SHRINKAGE RADIUS : 0.90 REMARK 3 K_SOL : 0.33 REMARK 3 B_SOL : 0.78 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.470 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : NULL REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 27.47 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -5.95100 REMARK 3 B22 (A**2) : -3.23600 REMARK 3 B33 (A**2) : 9.18700 REMARK 3 B12 (A**2) : 1.16400 REMARK 3 B13 (A**2) : 1.25400 REMARK 3 B23 (A**2) : -7.57400 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 : 0.009 14016 REMARK 3 ANGLE : 1.157 19069 REMARK 3 CHIRALITY : 0.071 2162 REMARK 3 PLANARITY : 0.005 2426 REMARK 3 DIHEDRAL : 17.681 4954 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 12 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: (CHAIN H AND RESID 1-123) OR (CHAIN L AND RESID REMARK 3 1-112) REMARK 3 ORIGIN FOR THE GROUP (A): 80.5562 -0.1890 41.0577 REMARK 3 T TENSOR REMARK 3 T11: 0.0482 T22: 0.1876 REMARK 3 T33: 0.2342 T12: 0.0313 REMARK 3 T13: 0.0133 T23: -0.0196 REMARK 3 L TENSOR REMARK 3 L11: 0.5359 L22: 0.5408 REMARK 3 L33: 0.3635 L12: -0.5338 REMARK 3 L13: -0.1629 L23: 0.0399 REMARK 3 S TENSOR REMARK 3 S11: 0.0308 S12: -0.0569 S13: -0.1664 REMARK 3 S21: -0.0097 S22: -0.0288 S23: 0.1311 REMARK 3 S31: 0.0253 S32: 0.1414 S33: 0.0227 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: (CHAIN H AND RESID 124-225) OR (CHAIN L AND RESID REMARK 3 113-219) REMARK 3 ORIGIN FOR THE GROUP (A): 78.9086 36.0824 34.2936 REMARK 3 T TENSOR REMARK 3 T11: 0.0832 T22: 0.3422 REMARK 3 T33: 0.2403 T12: 0.0258 REMARK 3 T13: -0.0055 T23: -0.1293 REMARK 3 L TENSOR REMARK 3 L11: 0.9878 L22: 0.2695 REMARK 3 L33: 1.1184 L12: -0.1838 REMARK 3 L13: 0.7545 L23: 0.0384 REMARK 3 S TENSOR REMARK 3 S11: -0.1447 S12: -0.1468 S13: -0.1355 REMARK 3 S21: -0.0293 S22: -0.1027 S23: 0.0295 REMARK 3 S31: -0.1590 S32: -0.1472 S33: 0.2114 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: CHAIN P AND RESID 1-7 REMARK 3 ORIGIN FOR THE GROUP (A): 74.5102 -14.2992 45.2910 REMARK 3 T TENSOR REMARK 3 T11: 0.0282 T22: 0.0480 REMARK 3 T33: 0.5306 T12: -0.0764 REMARK 3 T13: 0.0912 T23: 0.1413 REMARK 3 L TENSOR REMARK 3 L11: -0.3589 L22: -0.2657 REMARK 3 L33: 0.6284 L12: -1.0509 REMARK 3 L13: -0.8995 L23: 0.1035 REMARK 3 S TENSOR REMARK 3 S11: 0.1436 S12: 0.0358 S13: 0.2879 REMARK 3 S21: -0.0299 S22: 0.2735 S23: 0.3384 REMARK 3 S31: -0.0390 S32: -0.1515 S33: -0.3131 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: (CHAIN A AND RESID 1-123) OR (CHAIN B AND RESID REMARK 3 1-112) REMARK 3 ORIGIN FOR THE GROUP (A): 120.2642 62.6397 74.2736 REMARK 3 T TENSOR REMARK 3 T11: 0.1193 T22: 0.1508 REMARK 3 T33: 0.1910 T12: -0.0298 REMARK 3 T13: -0.0268 T23: -0.0256 REMARK 3 L TENSOR REMARK 3 L11: 0.6678 L22: 0.3075 REMARK 3 L33: 1.2175 L12: 0.4310 REMARK 3 L13: -0.0747 L23: 0.2014 REMARK 3 S TENSOR REMARK 3 S11: 0.0874 S12: -0.0356 S13: -0.0232 REMARK 3 S21: -0.0299 S22: -0.0610 S23: 0.0846 REMARK 3 S31: -0.1819 S32: 0.2013 S33: -0.0360 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: (CHAIN A AND RESID 124-225) OR (CHAIN B AND RESID REMARK 3 113-219) REMARK 3 ORIGIN FOR THE GROUP (A): 118.1251 27.0724 81.0168 REMARK 3 T TENSOR REMARK 3 T11: 0.0942 T22: 0.2388 REMARK 3 T33: 0.1911 T12: 0.0176 REMARK 3 T13: -0.0626 T23: -0.0741 REMARK 3 L TENSOR REMARK 3 L11: 1.2827 L22: 0.2052 REMARK 3 L33: 0.7885 L12: 0.4395 REMARK 3 L13: 0.1498 L23: 0.1295 REMARK 3 S TENSOR REMARK 3 S11: 0.0070 S12: 0.1385 S13: 0.2246 REMARK 3 S21: 0.0421 S22: -0.0479 S23: 0.0819 REMARK 3 S31: 0.1618 S32: -0.0576 S33: 0.0492 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: CHAIN Q AND RESID 1-7 REMARK 3 ORIGIN FOR THE GROUP (A): 114.3947 76.8308 70.1052 REMARK 3 T TENSOR REMARK 3 T11: 0.2218 T22: -0.0015 REMARK 3 T33: 0.6293 T12: 0.0452 REMARK 3 T13: -0.1362 T23: -0.1503 REMARK 3 L TENSOR REMARK 3 L11: 1.2004 L22: -4.4509 REMARK 3 L33: 2.6521 L12: 2.5727 REMARK 3 L13: 1.6158 L23: -2.8222 REMARK 3 S TENSOR REMARK 3 S11: -0.0493 S12: 0.0426 S13: 0.0263 REMARK 3 S21: 0.7325 S22: 0.3417 S23: -1.2401 REMARK 3 S31: -0.6947 S32: -0.0146 S33: -0.2690 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: (CHAIN C AND RESID 1-123) OR (CHAIN D AND RESID REMARK 3 1-112) REMARK 3 ORIGIN FOR THE GROUP (A): 77.4229 19.3231 81.9202 REMARK 3 T TENSOR REMARK 3 T11: 0.1158 T22: 0.4766 REMARK 3 T33: 0.2214 T12: -0.0844 REMARK 3 T13: 0.0533 T23: -0.1823 REMARK 3 L TENSOR REMARK 3 L11: 1.0405 L22: 0.9127 REMARK 3 L33: 0.3660 L12: 0.5901 REMARK 3 L13: 0.4076 L23: 0.2357 REMARK 3 S TENSOR REMARK 3 S11: 0.1883 S12: -0.3112 S13: 0.0998 REMARK 3 S21: 0.0999 S22: -0.3679 S23: 0.1219 REMARK 3 S31: 0.1873 S32: -0.4463 S33: 0.1997 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: (CHAIN C AND RESID 124-225) OR (CHAIN D AND RESID REMARK 3 113-219) REMARK 3 ORIGIN FOR THE GROUP (A): 79.3325 55.4677 76.1029 REMARK 3 T TENSOR REMARK 3 T11: 0.1121 T22: 0.4883 REMARK 3 T33: 0.2269 T12: 0.0084 REMARK 3 T13: -0.0139 T23: -0.1475 REMARK 3 L TENSOR REMARK 3 L11: 0.6255 L22: 0.4917 REMARK 3 L33: 0.7892 L12: 0.7300 REMARK 3 L13: 0.3014 L23: 0.2342 REMARK 3 S TENSOR REMARK 3 S11: -0.1806 S12: 0.2203 S13: -0.0426 REMARK 3 S21: 0.0067 S22: 0.0892 S23: -0.0625 REMARK 3 S31: -0.1383 S32: 0.1037 S33: 0.0787 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: CHAIN R AND RESID 1-7 REMARK 3 ORIGIN FOR THE GROUP (A): 83.5710 4.6610 82.6960 REMARK 3 T TENSOR REMARK 3 T11: 0.2197 T22: 0.3383 REMARK 3 T33: 0.6958 T12: -0.2224 REMARK 3 T13: 0.0961 T23: -0.1316 REMARK 3 L TENSOR REMARK 3 L11: 0.9094 L22: 0.2628 REMARK 3 L33: 0.0379 L12: 0.7404 REMARK 3 L13: 0.6998 L23: 0.0448 REMARK 3 S TENSOR REMARK 3 S11: -0.0703 S12: 0.2571 S13: -0.1703 REMARK 3 S21: -0.0400 S22: 0.2379 S23: 0.4137 REMARK 3 S31: 0.0394 S32: 0.0112 S33: -0.1623 REMARK 3 TLS GROUP : 10 REMARK 3 SELECTION: (CHAIN E AND RESID 1-123) OR (CHAIN F AND RESID REMARK 3 1-112) REMARK 3 ORIGIN FOR THE GROUP (A): 116.7057 43.1224 33.5040 REMARK 3 T TENSOR REMARK 3 T11: 0.0552 T22: 0.2368 REMARK 3 T33: 0.1416 T12: 0.0137 REMARK 3 T13: -0.0257 T23: -0.0891 REMARK 3 L TENSOR REMARK 3 L11: 0.5933 L22: 0.8130 REMARK 3 L33: 0.4607 L12: -0.7936 REMARK 3 L13: 0.1139 L23: -0.2638 REMARK 3 S TENSOR REMARK 3 S11: 0.0340 S12: -0.0190 S13: 0.0379 REMARK 3 S21: -0.0309 S22: -0.1040 S23: 0.0670 REMARK 3 S31: -0.0246 S32: -0.0833 S33: 0.0765 REMARK 3 TLS GROUP : 11 REMARK 3 SELECTION: (CHAIN E AND RESID 124-225) OR (CHAIN F AND RESID REMARK 3 113-219) REMARK 3 ORIGIN FOR THE GROUP (A): 118.6528 7.0737 39.3511 REMARK 3 T TENSOR REMARK 3 T11: 0.0880 T22: 0.4389 REMARK 3 T33: 0.2375 T12: 0.0065 REMARK 3 T13: 0.0250 T23: -0.1388 REMARK 3 L TENSOR REMARK 3 L11: -0.4002 L22: 0.5422 REMARK 3 L33: 0.7465 L12: 0.1284 REMARK 3 L13: 0.1337 L23: 0.0177 REMARK 3 S TENSOR REMARK 3 S11: -0.1434 S12: 0.1439 S13: -0.0177 REMARK 3 S21: 0.0178 S22: 0.0641 S23: -0.0855 REMARK 3 S31: 0.1692 S32: 0.0729 S33: 0.0645 REMARK 3 TLS GROUP : 12 REMARK 3 SELECTION: CHAIN S AND RESID 1-7 REMARK 3 ORIGIN FOR THE GROUP (A): 123.4303 56.8816 32.9131 REMARK 3 T TENSOR REMARK 3 T11: -0.0498 T22: 0.5949 REMARK 3 T33: 0.5479 T12: -0.1044 REMARK 3 T13: -0.0255 T23: -0.2297 REMARK 3 L TENSOR REMARK 3 L11: -0.8034 L22: -0.7523 REMARK 3 L33: 1.0242 L12: -1.4472 REMARK 3 L13: -2.6718 L23: -0.4271 REMARK 3 S TENSOR REMARK 3 S11: 0.0681 S12: -0.7210 S13: 0.6298 REMARK 3 S21: -0.0107 S22: -0.0067 S23: 0.2179 REMARK 3 S31: -0.0953 S32: 0.4419 S33: -0.0628 REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : 2 REMARK 3 NCS GROUP : 1 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: (chain H and resid 1-123) or (chain L REMARK 3 and resid 1-112) or (chain P and resid REMARK 3 1-7) REMARK 3 SELECTION : (chain H and resid 1-123) or (chain L REMARK 3 and resid 1-112) or (chain P and resid REMARK 3 1-7) REMARK 3 ATOM PAIRS NUMBER : 1886 REMARK 3 RMSD : 0.035 REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: (chain H and resid 1-123) or (chain L REMARK 3 and resid 1-112) or (chain P and resid REMARK 3 1-7) REMARK 3 SELECTION : (chain H and resid 1-123) or (chain L REMARK 3 and resid 1-112) or (chain P and resid REMARK 3 1-7) REMARK 3 ATOM PAIRS NUMBER : 1886 REMARK 3 RMSD : 0.035 REMARK 3 NCS OPERATOR : 3 REMARK 3 REFERENCE SELECTION: (chain H and resid 1-123) or (chain L REMARK 3 and resid 1-112) or (chain P and resid REMARK 3 1-7) REMARK 3 SELECTION : (chain A and resid 1-123) or (chain B REMARK 3 and resid 1-112) or (chain Q and resid REMARK 3 1-7) REMARK 3 ATOM PAIRS NUMBER : 1886 REMARK 3 RMSD : 0.035 REMARK 3 NCS OPERATOR : 4 REMARK 3 REFERENCE SELECTION: (chain H and resid 1-123) or (chain L REMARK 3 and resid 1-112) or (chain P and resid REMARK 3 1-7) REMARK 3 SELECTION : (chain A and resid 1-123) or (chain B REMARK 3 and resid 1-112) or (chain Q and resid REMARK 3 1-7) REMARK 3 ATOM PAIRS NUMBER : 1886 REMARK 3 RMSD : 0.035 REMARK 3 NCS OPERATOR : 5 REMARK 3 REFERENCE SELECTION: (chain H and resid 1-123) or (chain L REMARK 3 and resid 1-112) or (chain P and resid REMARK 3 1-7) REMARK 3 SELECTION : (chain A and resid 1-123) or (chain B REMARK 3 and resid 1-112) or (chain Q and resid REMARK 3 1-7) REMARK 3 ATOM PAIRS NUMBER : 1886 REMARK 3 RMSD : 0.035 REMARK 3 NCS OPERATOR : 6 REMARK 3 REFERENCE SELECTION: (chain H and resid 1-123) or (chain L REMARK 3 and resid 1-112) or (chain P and resid REMARK 3 1-7) REMARK 3 SELECTION : (chain C and resid 1-123) or (chain D REMARK 3 and resid 1-112) or (chain R and resid REMARK 3 1-7) REMARK 3 ATOM PAIRS NUMBER : 1886 REMARK 3 RMSD : 0.040 REMARK 3 NCS OPERATOR : 7 REMARK 3 REFERENCE SELECTION: (chain H and resid 1-123) or (chain L REMARK 3 and resid 1-112) or (chain P and resid REMARK 3 1-7) REMARK 3 SELECTION : (chain C and resid 1-123) or (chain D REMARK 3 and resid 1-112) or (chain R and resid REMARK 3 1-7) REMARK 3 ATOM PAIRS NUMBER : 1886 REMARK 3 RMSD : 0.040 REMARK 3 NCS OPERATOR : 8 REMARK 3 REFERENCE SELECTION: (chain H and resid 1-123) or (chain L REMARK 3 and resid 1-112) or (chain P and resid REMARK 3 1-7) REMARK 3 SELECTION : (chain C and resid 1-123) or (chain D REMARK 3 and resid 1-112) or (chain R and resid REMARK 3 1-7) REMARK 3 ATOM PAIRS NUMBER : 1886 REMARK 3 RMSD : 0.040 REMARK 3 NCS OPERATOR : 9 REMARK 3 REFERENCE SELECTION: (chain H and resid 1-123) or (chain L REMARK 3 and resid 1-112) or (chain P and resid REMARK 3 1-7) REMARK 3 SELECTION : (chain E and resid 1-123) or (chain F REMARK 3 and resid 1-112) or (chain S and resid REMARK 3 1-7) REMARK 3 ATOM PAIRS NUMBER : 1877 REMARK 3 RMSD : 0.040 REMARK 3 NCS OPERATOR : 10 REMARK 3 REFERENCE SELECTION: (chain H and resid 1-123) or (chain L REMARK 3 and resid 1-112) or (chain P and resid REMARK 3 1-7) REMARK 3 SELECTION : (chain E and resid 1-123) or (chain F REMARK 3 and resid 1-112) or (chain S and resid REMARK 3 1-7) REMARK 3 ATOM PAIRS NUMBER : 1877 REMARK 3 RMSD : 0.040 REMARK 3 NCS OPERATOR : 11 REMARK 3 REFERENCE SELECTION: (chain H and resid 1-123) or (chain L REMARK 3 and resid 1-112) or (chain P and resid REMARK 3 1-7) REMARK 3 SELECTION : (chain E and resid 1-123) or (chain F REMARK 3 and resid 1-112) or (chain S and resid REMARK 3 1-7) REMARK 3 ATOM PAIRS NUMBER : 1877 REMARK 3 RMSD : 0.040 REMARK 3 NCS GROUP : 2 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: (chain H and resid 124-225) or (chain REMARK 3 L and resid 113-219) REMARK 3 SELECTION : (chain H and resid 124-225) or (chain REMARK 3 L and resid 113-219) REMARK 3 ATOM PAIRS NUMBER : 1523 REMARK 3 RMSD : 0.036 REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: (chain H and resid 124-225) or (chain REMARK 3 L and resid 113-219) REMARK 3 SELECTION : (chain A and resid 124-225) or (chain REMARK 3 B and resid 113-219) REMARK 3 ATOM PAIRS NUMBER : 1523 REMARK 3 RMSD : 0.036 REMARK 3 NCS OPERATOR : 3 REMARK 3 REFERENCE SELECTION: (chain H and resid 124-225) or (chain REMARK 3 L and resid 113-219) REMARK 3 SELECTION : (chain A and resid 124-225) or (chain REMARK 3 B and resid 113-219) REMARK 3 ATOM PAIRS NUMBER : 1523 REMARK 3 RMSD : 0.036 REMARK 3 NCS OPERATOR : 4 REMARK 3 REFERENCE SELECTION: (chain H and resid 124-225) or (chain REMARK 3 L and resid 113-219) REMARK 3 SELECTION : (chain C and resid 124-225) or (chain REMARK 3 D and resid 113-219) REMARK 3 ATOM PAIRS NUMBER : 1523 REMARK 3 RMSD : 0.037 REMARK 3 NCS OPERATOR : 5 REMARK 3 REFERENCE SELECTION: (chain H and resid 124-225) or (chain REMARK 3 L and resid 113-219) REMARK 3 SELECTION : (chain C and resid 124-225) or (chain REMARK 3 D and resid 113-219) REMARK 3 ATOM PAIRS NUMBER : 1523 REMARK 3 RMSD : 0.037 REMARK 3 NCS OPERATOR : 6 REMARK 3 REFERENCE SELECTION: (chain H and resid 124-225) or (chain REMARK 3 L and resid 113-219) REMARK 3 SELECTION : (chain E and resid 124-225) or (chain REMARK 3 F and resid 113-219) REMARK 3 ATOM PAIRS NUMBER : 1523 REMARK 3 RMSD : 0.038 REMARK 3 NCS OPERATOR : 7 REMARK 3 REFERENCE SELECTION: (chain H and resid 124-225) or (chain REMARK 3 L and resid 113-219) REMARK 3 SELECTION : (chain E and resid 124-225) or (chain REMARK 3 F and resid 113-219) REMARK 3 ATOM PAIRS NUMBER : 1523 REMARK 3 RMSD : 0.038 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 3IFP COMPLIES WITH FORMAT V. 3.20, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 17-AUG-09. REMARK 100 THE RCSB ID CODE IS RCSB054352. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 07-MAY-08 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 7.0 REMARK 200 NUMBER OF CRYSTALS USED : NULL REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : SSRL REMARK 200 BEAMLINE : BL11-1 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.9794 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MARMOSAIC 325 MM CCD REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 38904 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.950 REMARK 200 RESOLUTION RANGE LOW (A) : 81.130 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : NULL REMARK 200 DATA REDUNDANCY : NULL REMARK 200 R MERGE (I) : 0.12900 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: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT 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 (%): 50.82 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.50 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: PROTEIN: 4.1 MG/ML, 10 MM HEPES PH REMARK 280 7.5, 75 MM NACL. PROTEIN:PEPTIDE MOLAR RATIO: 1:1.8. REMARK 280 RESERVOIR: 30%PEG8K, 0.1M HEPES PH 7.0, 0.2M (NH4)2SO4, VAPOR REMARK 280 DIFFUSION, HANGING DROP, TEMPERATURE 295K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,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 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1, 2, 3, 4, 5, 6, 7, 8 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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 3500 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 20190 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -26.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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 350 REMARK 350 BIOMOLECULE: 2 REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 APPLY THE FOLLOWING TO CHAINS: P 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 REMARK 350 BIOMOLECULE: 3 REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 3380 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19790 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -26.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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 350 REMARK 350 BIOMOLECULE: 4 REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 APPLY THE FOLLOWING TO CHAINS: Q 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 REMARK 350 BIOMOLECULE: 5 REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 3370 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19900 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -25.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: C, D 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 REMARK 350 BIOMOLECULE: 6 REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 APPLY THE FOLLOWING TO CHAINS: R 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 REMARK 350 BIOMOLECULE: 7 REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 3380 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19870 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -25.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: E, F 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 REMARK 350 BIOMOLECULE: 8 REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 APPLY THE FOLLOWING TO CHAINS: S 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 GLN H 1 REMARK 465 ASP H 224 REMARK 465 CYS H 225 REMARK 465 GLY H 226 REMARK 465 CYS L 219 REMARK 465 ASP P 1 REMARK 465 GLN A 1 REMARK 465 SER A 138 REMARK 465 ALA A 139 REMARK 465 ALA A 140 REMARK 465 GLN A 141 REMARK 465 THR A 142 REMARK 465 ASN A 143 REMARK 465 ASP A 224 REMARK 465 CYS A 225 REMARK 465 GLY A 226 REMARK 465 CYS B 219 REMARK 465 ASP Q 1 REMARK 465 GLN C 1 REMARK 465 SER C 138 REMARK 465 ALA C 139 REMARK 465 ALA C 140 REMARK 465 GLN C 141 REMARK 465 THR C 142 REMARK 465 ASN C 143 REMARK 465 ASP C 224 REMARK 465 CYS C 225 REMARK 465 GLY C 226 REMARK 465 CYS D 219 REMARK 465 ASP R 1 REMARK 465 GLN E 1 REMARK 465 SER E 138 REMARK 465 ALA E 139 REMARK 465 ALA E 140 REMARK 465 GLN E 141 REMARK 465 THR E 142 REMARK 465 ASN E 143 REMARK 465 ASP E 224 REMARK 465 CYS E 225 REMARK 465 GLY E 226 REMARK 465 CYS F 219 REMARK 465 ASP S 1 REMARK 465 ASP S 7 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 OG1 THR H 126 OG1 THR A 126 1554 2.17 REMARK 500 O SER H 212 O GLY A 10 1554 2.17 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 ILE H 11 111.47 70.48 REMARK 500 SER H 15 -16.71 98.44 REMARK 500 ASN H 32 121.71 -34.15 REMARK 500 LYS H 66 96.20 -49.95 REMARK 500 SER H 67 -54.83 152.96 REMARK 500 ALA H 93 172.62 179.67 REMARK 500 ILE H 102 -144.45 -129.54 REMARK 500 ILE H 103 -61.13 63.92 REMARK 500 SER H 138 -34.44 -10.52 REMARK 500 ALA H 139 89.11 -163.32 REMARK 500 ASN H 143 -69.29 177.93 REMARK 500 SER H 144 -66.56 89.73 REMARK 500 PRO H 157 -159.78 -86.49 REMARK 500 ASN H 165 55.52 36.10 REMARK 500 SER H 166 17.72 59.49 REMARK 500 GLN H 181 75.62 -106.68 REMARK 500 SER H 182 -97.32 93.34 REMARK 500 SER H 195 7.17 -68.71 REMARK 500 HIS L 31 161.64 -47.47 REMARK 500 VAL L 56 -55.34 76.16 REMARK 500 ASP L 65 4.23 -64.96 REMARK 500 ARG L 82 66.24 60.54 REMARK 500 ASN L 217 55.78 -104.04 REMARK 500 ILE A 11 111.09 70.43 REMARK 500 SER A 15 -16.94 96.71 REMARK 500 ASN A 32 123.33 -38.09 REMARK 500 LYS A 66 97.04 -52.05 REMARK 500 SER A 67 -53.65 152.26 REMARK 500 ALA A 93 173.55 179.22 REMARK 500 ILE A 102 -143.51 -130.12 REMARK 500 ILE A 103 -60.86 63.13 REMARK 500 PRO A 157 -159.83 -87.25 REMARK 500 ASN A 165 54.91 35.53 REMARK 500 SER A 166 17.35 59.32 REMARK 500 GLN A 181 75.79 -105.89 REMARK 500 SER A 182 -95.77 93.93 REMARK 500 SER A 195 8.21 -68.81 REMARK 500 HIS B 31 161.70 -46.90 REMARK 500 VAL B 56 -54.60 75.28 REMARK 500 ASP B 65 4.28 -65.47 REMARK 500 ARG B 82 64.14 62.16 REMARK 500 ASN B 217 56.58 -105.76 REMARK 500 ILE C 11 110.75 68.59 REMARK 500 SER C 15 -16.19 99.87 REMARK 500 ASN C 32 122.67 -34.75 REMARK 500 LYS C 66 95.44 -52.70 REMARK 500 SER C 67 -54.61 155.64 REMARK 500 ALA C 93 174.34 178.50 REMARK 500 ILE C 102 -144.40 -130.08 REMARK 500 ILE C 103 -61.49 63.08 REMARK 500 REMARK 500 THIS ENTRY HAS 78 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 3IFL RELATED DB: PDB REMARK 900 X-RAY STRUCTURE OF AMYLOID BETA PEPTIDE:ANTIBODY (ABETA1-7: REMARK 900 12A11) COMPLEX REMARK 900 RELATED ID: 3IFN RELATED DB: PDB REMARK 900 X-RAY STRUCTURE OF AMYLOID BETA PEPTIDE:ANTIBODY (ABETA1- REMARK 900 40:12A11) COMPLEX REMARK 900 RELATED ID: 3IFO RELATED DB: PDB REMARK 900 X-RAY STRUCTURE OF AMYLOID BETA PEPTIDE:ANTIBODY (ABETA1-7: REMARK 900 10D5) COMPLEX