HEADER NUCLEAR PROTEIN 01-MAR-21 7NQA TITLE COMPLEX OF NUCLEOPORIN-98 AND NANOBODY MS98-27 SOLVED AT 1.85A TITLE 2 RESOLUTION COMPND MOL_ID: 1; COMPND 2 MOLECULE: NUCLEAR PORE COMPLEX PROTEIN NUP96; COMPND 3 CHAIN: A, B; COMPND 4 SYNONYM: NUCLEAR PORE COMPLEX PROTEIN NUP98,NUCLEAR PORE COMPLEX COMPND 5 PROTEIN NUP98-NUP96,NUCLEOPORIN NUP96,NUCLEOPORIN NUP98; COMPND 6 ENGINEERED: YES; COMPND 7 MOL_ID: 2; COMPND 8 MOLECULE: ANTI-NUP98 NANOBODY MS98-6; COMPND 9 CHAIN: D, C; COMPND 10 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: XENOPUS TROPICALIS; SOURCE 3 ORGANISM_COMMON: WESTERN CLAWED FROG, SILURANA TROPICALIS; SOURCE 4 ORGANISM_TAXID: 8364; SOURCE 5 GENE: NUP98; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: NEB EXPRESS; SOURCE 9 MOL_ID: 2; SOURCE 10 ORGANISM_SCIENTIFIC: VICUGNA PACOS; SOURCE 11 ORGANISM_COMMON: ALPACA, LAMA PACOS; SOURCE 12 ORGANISM_TAXID: 30538; SOURCE 13 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 14 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 15 EXPRESSION_SYSTEM_STRAIN: NEB EXPRESS KEYWDS NUP98, NANOBODY, COMPLEX, NUCLEAR PROTEIN EXPDTA X-RAY DIFFRACTION AUTHOR M.SOLA-COLOM,S.TRAKHANOV,D.GOERLICH REVDAT 1 21-JUL-21 7NQA 0 JRNL AUTH M.SOLA-COLOM,S.TRAKHANOV,D.GOERLICH JRNL TITL CRYSTAL STRUCTURE OF NUCLEOPORIN-98 NANOBODY MS98-6 COMPLEX JRNL TITL 2 SOLVED AT 2.2A RESOLUTION JRNL REF TO BE PUBLISHED JRNL REFN REMARK 2 REMARK 2 RESOLUTION. 2.20 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX 1.16_3549 REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE, REMARK 3 : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER, REMARK 3 : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY, REMARK 3 : REETAL PAI,RANDY READ,JANE RICHARDSON, REMARK 3 : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI, REMARK 3 : NICHOLAS SAUTER,JACOB SMITH,LAURENT REMARK 3 : STORONI,TOM TERWILLIGER,PETER ZWART REMARK 3 REMARK 3 REFINEMENT TARGET : GEOSTD + MONOMER LIBRARY + CDL V1.2 REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 29.69 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.360 REMARK 3 COMPLETENESS FOR RANGE (%) : 97.9 REMARK 3 NUMBER OF REFLECTIONS : 41328 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.179 REMARK 3 R VALUE (WORKING SET) : 0.176 REMARK 3 FREE R VALUE : 0.226 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 REMARK 3 FREE R VALUE TEST SET COUNT : 2066 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 29.6900 - 5.4200 1.00 2837 150 0.1447 0.1907 REMARK 3 2 5.4200 - 4.3000 0.99 2722 143 0.1273 0.1852 REMARK 3 3 4.3000 - 3.7600 0.99 2676 141 0.1434 0.2002 REMARK 3 4 3.7600 - 3.4200 0.99 2668 140 0.1654 0.1898 REMARK 3 5 3.4200 - 3.1700 0.99 2652 140 0.1905 0.2300 REMARK 3 6 3.1700 - 2.9900 0.99 2618 138 0.2032 0.2603 REMARK 3 7 2.9900 - 2.8400 0.98 2628 138 0.2090 0.2362 REMARK 3 8 2.8400 - 2.7100 0.99 2615 138 0.2015 0.2922 REMARK 3 9 2.7100 - 2.6100 0.98 2588 136 0.2191 0.2584 REMARK 3 10 2.6100 - 2.5200 0.98 2611 138 0.2164 0.3214 REMARK 3 11 2.5200 - 2.4400 0.98 2609 137 0.2341 0.3317 REMARK 3 12 2.4400 - 2.3700 0.98 2550 132 0.2422 0.2732 REMARK 3 13 2.3700 - 2.3100 0.98 2602 137 0.2498 0.2994 REMARK 3 14 2.3100 - 2.2500 0.97 2538 134 0.2586 0.2754 REMARK 3 15 2.2500 - 2.2000 0.89 2348 124 0.2918 0.3143 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 : NULL REMARK 3 B_SOL : NULL REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.253 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 25.220 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 39.94 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 56.20 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 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 : 0.007 4413 REMARK 3 ANGLE : 0.806 5975 REMARK 3 CHIRALITY : 0.054 652 REMARK 3 PLANARITY : 0.005 780 REMARK 3 DIHEDRAL : 3.271 2637 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 38 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 715 THROUGH 726 ) REMARK 3 ORIGIN FOR THE GROUP (A): 2.2955 5.9336 -10.9263 REMARK 3 T TENSOR REMARK 3 T11: 0.3685 T22: 0.9228 REMARK 3 T33: 0.6350 T12: 0.0043 REMARK 3 T13: 0.1075 T23: 0.0807 REMARK 3 L TENSOR REMARK 3 L11: 4.5102 L22: 3.2569 REMARK 3 L33: 4.2517 L12: 2.6452 REMARK 3 L13: 0.7841 L23: 2.7661 REMARK 3 S TENSOR REMARK 3 S11: -0.0703 S12: 0.6951 S13: -0.6958 REMARK 3 S21: -0.3828 S22: 0.2596 S23: -1.1401 REMARK 3 S31: 0.0424 S32: 2.1372 S33: -0.2582 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 727 THROUGH 755 ) REMARK 3 ORIGIN FOR THE GROUP (A): 1.7792 15.3606 -8.1970 REMARK 3 T TENSOR REMARK 3 T11: 0.4317 T22: 0.9185 REMARK 3 T33: 0.5094 T12: -0.2459 REMARK 3 T13: 0.0063 T23: 0.0505 REMARK 3 L TENSOR REMARK 3 L11: 3.5214 L22: 4.5387 REMARK 3 L33: 0.3289 L12: 0.4230 REMARK 3 L13: 0.5657 L23: 0.0243 REMARK 3 S TENSOR REMARK 3 S11: 0.0269 S12: 0.1635 S13: 0.3130 REMARK 3 S21: 0.2444 S22: -0.0527 S23: -0.8744 REMARK 3 S31: -0.3694 S32: 1.4486 S33: 0.0121 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 756 THROUGH 781 ) REMARK 3 ORIGIN FOR THE GROUP (A): -6.8806 10.8610 -10.0833 REMARK 3 T TENSOR REMARK 3 T11: 0.2812 T22: 0.5632 REMARK 3 T33: 0.3444 T12: -0.1030 REMARK 3 T13: 0.0784 T23: 0.0181 REMARK 3 L TENSOR REMARK 3 L11: 3.5210 L22: 4.8455 REMARK 3 L33: 4.3112 L12: 1.0597 REMARK 3 L13: 3.6606 L23: 0.4173 REMARK 3 S TENSOR REMARK 3 S11: 0.0554 S12: 0.1610 S13: -0.2585 REMARK 3 S21: 0.0687 S22: -0.1708 S23: -0.1896 REMARK 3 S31: -0.0715 S32: 0.7652 S33: 0.1053 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 782 THROUGH 793 ) REMARK 3 ORIGIN FOR THE GROUP (A): -15.0867 3.9419 -9.7478 REMARK 3 T TENSOR REMARK 3 T11: 0.2392 T22: 0.3750 REMARK 3 T33: 0.4088 T12: -0.0115 REMARK 3 T13: 0.0357 T23: 0.0071 REMARK 3 L TENSOR REMARK 3 L11: 6.8151 L22: 7.0353 REMARK 3 L33: 8.0010 L12: 0.9197 REMARK 3 L13: 4.9467 L23: 5.3542 REMARK 3 S TENSOR REMARK 3 S11: 0.4807 S12: -0.2775 S13: -0.7988 REMARK 3 S21: 0.8279 S22: -0.0562 S23: 0.0936 REMARK 3 S31: 0.7991 S32: 0.3610 S33: -0.4280 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 794 THROUGH 814 ) REMARK 3 ORIGIN FOR THE GROUP (A): -14.7247 13.0055 -11.1763 REMARK 3 T TENSOR REMARK 3 T11: 0.2693 T22: 0.4042 REMARK 3 T33: 0.3140 T12: -0.1111 REMARK 3 T13: 0.0718 T23: -0.0405 REMARK 3 L TENSOR REMARK 3 L11: 3.5659 L22: 3.0936 REMARK 3 L33: 3.0306 L12: 0.4627 REMARK 3 L13: 2.8865 L23: 1.3232 REMARK 3 S TENSOR REMARK 3 S11: -0.0657 S12: -0.0536 S13: 0.0339 REMARK 3 S21: 0.0865 S22: 0.0482 S23: -0.0906 REMARK 3 S31: -0.4390 S32: 0.4396 S33: 0.1042 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 815 THROUGH 825 ) REMARK 3 ORIGIN FOR THE GROUP (A): -24.7881 5.5754 -34.0612 REMARK 3 T TENSOR REMARK 3 T11: 0.5014 T22: 0.4558 REMARK 3 T33: 0.3979 T12: 0.0107 REMARK 3 T13: -0.0335 T23: -0.0842 REMARK 3 L TENSOR REMARK 3 L11: 2.5850 L22: 9.4133 REMARK 3 L33: 2.8065 L12: 3.4348 REMARK 3 L13: 2.4148 L23: 4.2333 REMARK 3 S TENSOR REMARK 3 S11: -0.0191 S12: 0.9831 S13: -0.1496 REMARK 3 S21: -0.8768 S22: 0.0133 S23: -0.4841 REMARK 3 S31: -0.1629 S32: 0.4343 S33: -0.1279 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 826 THROUGH 833 ) REMARK 3 ORIGIN FOR THE GROUP (A): -29.1379 16.2534 -33.1915 REMARK 3 T TENSOR REMARK 3 T11: 1.0637 T22: 0.5012 REMARK 3 T33: 0.5959 T12: 0.0545 REMARK 3 T13: -0.1980 T23: 0.0852 REMARK 3 L TENSOR REMARK 3 L11: 3.8472 L22: 7.9686 REMARK 3 L33: 1.4610 L12: -5.5324 REMARK 3 L13: -1.2764 L23: 1.8061 REMARK 3 S TENSOR REMARK 3 S11: 0.4675 S12: 0.9417 S13: 0.2210 REMARK 3 S21: -2.1542 S22: -0.1109 S23: 1.0522 REMARK 3 S31: -1.7468 S32: -0.6903 S33: -0.4112 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 834 THROUGH 845 ) REMARK 3 ORIGIN FOR THE GROUP (A): -28.4190 14.8842 -18.8657 REMARK 3 T TENSOR REMARK 3 T11: 0.3605 T22: 0.2928 REMARK 3 T33: 0.3184 T12: 0.0352 REMARK 3 T13: -0.0437 T23: -0.0683 REMARK 3 L TENSOR REMARK 3 L11: 7.0902 L22: 6.5275 REMARK 3 L33: 5.4864 L12: -1.6559 REMARK 3 L13: 5.2480 L23: -4.2681 REMARK 3 S TENSOR REMARK 3 S11: -0.2245 S12: -0.2254 S13: 0.3064 REMARK 3 S21: 0.2359 S22: -0.0639 S23: 0.5375 REMARK 3 S31: -0.9562 S32: -0.9248 S33: 0.1806 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 846 THROUGH 857 ) REMARK 3 ORIGIN FOR THE GROUP (A): -20.9914 19.9351 -22.1028 REMARK 3 T TENSOR REMARK 3 T11: 0.5948 T22: 0.2946 REMARK 3 T33: 0.4554 T12: -0.1088 REMARK 3 T13: 0.0712 T23: 0.0129 REMARK 3 L TENSOR REMARK 3 L11: 4.0378 L22: 6.2912 REMARK 3 L33: 2.8381 L12: -1.3257 REMARK 3 L13: 1.1090 L23: 3.4874 REMARK 3 S TENSOR REMARK 3 S11: 0.2658 S12: 0.4803 S13: 0.8294 REMARK 3 S21: -1.1888 S22: 0.1030 S23: -0.0536 REMARK 3 S31: -1.4571 S32: 0.4250 S33: -0.2389 REMARK 3 TLS GROUP : 10 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 858 THROUGH 866 ) REMARK 3 ORIGIN FOR THE GROUP (A): -18.8206 15.8502 -12.1055 REMARK 3 T TENSOR REMARK 3 T11: 0.2747 T22: 0.3286 REMARK 3 T33: 0.3177 T12: -0.1193 REMARK 3 T13: 0.0763 T23: -0.0489 REMARK 3 L TENSOR REMARK 3 L11: 6.0075 L22: 4.1197 REMARK 3 L33: 8.3967 L12: -0.2483 REMARK 3 L13: 3.8944 L23: 4.3138 REMARK 3 S TENSOR REMARK 3 S11: 0.1105 S12: -0.4581 S13: 0.3654 REMARK 3 S21: -0.0704 S22: -0.1113 S23: 0.1228 REMARK 3 S31: -1.0773 S32: 0.3419 S33: 0.0528 REMARK 3 TLS GROUP : 11 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 1 THROUGH 8 ) REMARK 3 ORIGIN FOR THE GROUP (A): -33.5389 -8.8552 -23.0840 REMARK 3 T TENSOR REMARK 3 T11: 0.6325 T22: 0.5628 REMARK 3 T33: 0.4936 T12: -0.0748 REMARK 3 T13: -0.0610 T23: -0.0410 REMARK 3 L TENSOR REMARK 3 L11: 4.1497 L22: 6.7474 REMARK 3 L33: 5.8449 L12: 4.3663 REMARK 3 L13: 4.2766 L23: 2.7499 REMARK 3 S TENSOR REMARK 3 S11: 0.5904 S12: 0.1383 S13: -1.4054 REMARK 3 S21: 0.2818 S22: -0.0579 S23: -0.3137 REMARK 3 S31: 1.0309 S32: -0.1175 S33: -0.7347 REMARK 3 TLS GROUP : 12 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 9 THROUGH 18 ) REMARK 3 ORIGIN FOR THE GROUP (A): -55.2720 -9.3065 -35.2129 REMARK 3 T TENSOR REMARK 3 T11: 0.7353 T22: 1.3208 REMARK 3 T33: 0.9008 T12: -0.2956 REMARK 3 T13: -0.2333 T23: -0.1618 REMARK 3 L TENSOR REMARK 3 L11: 8.2680 L22: 4.6516 REMARK 3 L33: 7.0554 L12: 0.6964 REMARK 3 L13: 6.9303 L23: 0.3789 REMARK 3 S TENSOR REMARK 3 S11: 0.3305 S12: 0.2167 S13: -0.7671 REMARK 3 S21: -0.5037 S22: 0.0312 S23: 1.2336 REMARK 3 S31: 0.5690 S32: -0.8939 S33: -0.2200 REMARK 3 TLS GROUP : 13 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 19 THROUGH 34 ) REMARK 3 ORIGIN FOR THE GROUP (A): -37.0271 -2.2536 -21.3168 REMARK 3 T TENSOR REMARK 3 T11: 0.2784 T22: 0.4668 REMARK 3 T33: 0.3392 T12: -0.0681 REMARK 3 T13: -0.0057 T23: -0.1031 REMARK 3 L TENSOR REMARK 3 L11: 6.9992 L22: 4.4835 REMARK 3 L33: 4.2305 L12: 2.3564 REMARK 3 L13: 4.3960 L23: 1.5717 REMARK 3 S TENSOR REMARK 3 S11: 0.2760 S12: -0.2353 S13: -0.3983 REMARK 3 S21: 0.0210 S22: -0.1611 S23: 0.3205 REMARK 3 S31: 0.5806 S32: -0.7243 S33: -0.0894 REMARK 3 TLS GROUP : 14 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 35 THROUGH 46 ) REMARK 3 ORIGIN FOR THE GROUP (A): -39.4659 -2.7270 -38.6196 REMARK 3 T TENSOR REMARK 3 T11: 0.4834 T22: 0.6788 REMARK 3 T33: 0.4606 T12: -0.1005 REMARK 3 T13: -0.0760 T23: -0.1688 REMARK 3 L TENSOR REMARK 3 L11: 2.2956 L22: 7.0563 REMARK 3 L33: 7.9254 L12: 1.3424 REMARK 3 L13: 0.0890 L23: 6.3921 REMARK 3 S TENSOR REMARK 3 S11: -0.1249 S12: 0.6167 S13: -0.0317 REMARK 3 S21: -0.4310 S22: 0.5743 S23: -0.1182 REMARK 3 S31: 0.3872 S32: 0.7744 S33: -0.5159 REMARK 3 TLS GROUP : 15 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 47 THROUGH 60 ) REMARK 3 ORIGIN FOR THE GROUP (A): -40.8613 7.8595 -30.1685 REMARK 3 T TENSOR REMARK 3 T11: 0.4154 T22: 0.6200 REMARK 3 T33: 0.4382 T12: 0.0877 REMARK 3 T13: -0.1213 T23: -0.1194 REMARK 3 L TENSOR REMARK 3 L11: 6.8071 L22: 4.1415 REMARK 3 L33: 5.4854 L12: 1.0714 REMARK 3 L13: 3.4903 L23: 0.8148 REMARK 3 S TENSOR REMARK 3 S11: -0.2781 S12: 0.5160 S13: 0.4057 REMARK 3 S21: -0.7876 S22: 0.0923 S23: 0.5771 REMARK 3 S31: -0.6050 S32: -0.7451 S33: 0.3915 REMARK 3 TLS GROUP : 16 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 61 THROUGH 73 ) REMARK 3 ORIGIN FOR THE GROUP (A): -48.1398 4.3305 -31.3256 REMARK 3 T TENSOR REMARK 3 T11: 0.3956 T22: 1.0062 REMARK 3 T33: 0.6295 T12: 0.0394 REMARK 3 T13: -0.2110 T23: -0.1830 REMARK 3 L TENSOR REMARK 3 L11: 5.2094 L22: 2.3555 REMARK 3 L33: 3.5725 L12: 1.4505 REMARK 3 L13: 3.8114 L23: 0.7981 REMARK 3 S TENSOR REMARK 3 S11: 0.0045 S12: 0.2444 S13: 0.1682 REMARK 3 S21: -0.6319 S22: 0.0452 S23: 0.9567 REMARK 3 S31: -0.2461 S32: -1.1599 S33: 0.1924 REMARK 3 TLS GROUP : 17 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 74 THROUGH 83 ) REMARK 3 ORIGIN FOR THE GROUP (A): -44.3892 -1.4369 -22.0821 REMARK 3 T TENSOR REMARK 3 T11: 0.3298 T22: 0.8342 REMARK 3 T33: 0.5717 T12: -0.1348 REMARK 3 T13: -0.0042 T23: -0.1917 REMARK 3 L TENSOR REMARK 3 L11: 5.3327 L22: 3.9807 REMARK 3 L33: 1.2339 L12: 1.6721 REMARK 3 L13: 2.5172 L23: 0.3887 REMARK 3 S TENSOR REMARK 3 S11: 0.1400 S12: -0.5893 S13: -0.6803 REMARK 3 S21: 0.0176 S22: -0.2332 S23: 0.5086 REMARK 3 S31: 0.2402 S32: -1.4239 S33: -0.2962 REMARK 3 TLS GROUP : 18 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 84 THROUGH 101 ) REMARK 3 ORIGIN FOR THE GROUP (A): -43.6604 -2.8143 -34.2385 REMARK 3 T TENSOR REMARK 3 T11: 0.5086 T22: 0.7414 REMARK 3 T33: 0.4772 T12: -0.0718 REMARK 3 T13: -0.1100 T23: -0.1839 REMARK 3 L TENSOR REMARK 3 L11: 7.5214 L22: 3.3423 REMARK 3 L33: 1.8766 L12: 1.2744 REMARK 3 L13: 3.2693 L23: -0.3805 REMARK 3 S TENSOR REMARK 3 S11: 0.1611 S12: 0.1654 S13: -0.3123 REMARK 3 S21: -0.6049 S22: -0.2129 S23: 0.6335 REMARK 3 S31: 0.3310 S32: -1.1756 S33: 0.0225 REMARK 3 TLS GROUP : 19 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 102 THROUGH 109 ) REMARK 3 ORIGIN FOR THE GROUP (A): -22.7477 4.9020 -17.3816 REMARK 3 T TENSOR REMARK 3 T11: 0.2388 T22: 0.2736 REMARK 3 T33: 0.2977 T12: -0.0399 REMARK 3 T13: 0.0379 T23: -0.0417 REMARK 3 L TENSOR REMARK 3 L11: 8.5951 L22: 7.1934 REMARK 3 L33: 3.6929 L12: -0.2789 REMARK 3 L13: 5.5908 L23: -0.8396 REMARK 3 S TENSOR REMARK 3 S11: 0.3402 S12: 0.0648 S13: -0.3299 REMARK 3 S21: -0.2961 S22: -0.1225 S23: -0.0475 REMARK 3 S31: 0.2700 S32: 0.2835 S33: 0.0147 REMARK 3 TLS GROUP : 20 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 110 THROUGH 117 ) REMARK 3 ORIGIN FOR THE GROUP (A): -30.1873 -3.6650 -28.4789 REMARK 3 T TENSOR REMARK 3 T11: 0.5852 T22: 0.3587 REMARK 3 T33: 0.5127 T12: 0.0490 REMARK 3 T13: -0.0095 T23: -0.0996 REMARK 3 L TENSOR REMARK 3 L11: 5.5693 L22: 8.7963 REMARK 3 L33: 9.3700 L12: 5.2827 REMARK 3 L13: 1.3071 L23: 7.0635 REMARK 3 S TENSOR REMARK 3 S11: -0.2752 S12: 0.0104 S13: -1.1108 REMARK 3 S21: -0.5506 S22: 0.2458 S23: -0.2171 REMARK 3 S31: 0.8056 S32: -0.2587 S33: -0.1851 REMARK 3 TLS GROUP : 21 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 118 THROUGH 124 ) REMARK 3 ORIGIN FOR THE GROUP (A): -49.8679 -11.1670 -38.7608 REMARK 3 T TENSOR REMARK 3 T11: 0.8548 T22: 0.9820 REMARK 3 T33: 0.7907 T12: -0.3997 REMARK 3 T13: -0.2290 T23: -0.2959 REMARK 3 L TENSOR REMARK 3 L11: 7.5006 L22: 8.2155 REMARK 3 L33: 5.8609 L12: 0.3215 REMARK 3 L13: 0.8207 L23: 0.2206 REMARK 3 S TENSOR REMARK 3 S11: 0.5086 S12: 0.7954 S13: -1.1214 REMARK 3 S21: -1.1439 S22: -0.0887 S23: 0.9815 REMARK 3 S31: 0.5909 S32: -0.7682 S33: -0.4799 REMARK 3 TLS GROUP : 22 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 715 THROUGH 726 ) REMARK 3 ORIGIN FOR THE GROUP (A): -1.1570 -14.4007 -14.3827 REMARK 3 T TENSOR REMARK 3 T11: 0.6462 T22: 1.5927 REMARK 3 T33: 0.6085 T12: 0.6305 REMARK 3 T13: -0.1359 T23: -0.1322 REMARK 3 L TENSOR REMARK 3 L11: 5.4599 L22: 6.6633 REMARK 3 L33: 1.7495 L12: -2.1156 REMARK 3 L13: -2.9627 L23: 1.0785 REMARK 3 S TENSOR REMARK 3 S11: 0.2313 S12: 0.6474 S13: -0.0012 REMARK 3 S21: -0.1673 S22: 0.0538 S23: -1.0296 REMARK 3 S31: 0.5575 S32: 0.8875 S33: -0.3727 REMARK 3 TLS GROUP : 23 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 727 THROUGH 738 ) REMARK 3 ORIGIN FOR THE GROUP (A): -3.5555 -22.6872 -12.1271 REMARK 3 T TENSOR REMARK 3 T11: 1.2636 T22: 1.3346 REMARK 3 T33: 0.7474 T12: 0.8402 REMARK 3 T13: 0.0479 T23: -0.1614 REMARK 3 L TENSOR REMARK 3 L11: 3.8307 L22: 1.7746 REMARK 3 L33: 3.3656 L12: 0.2801 REMARK 3 L13: -1.6378 L23: 1.1706 REMARK 3 S TENSOR REMARK 3 S11: -0.1405 S12: 0.2501 S13: -0.6347 REMARK 3 S21: 0.0206 S22: 0.3086 S23: -0.9615 REMARK 3 S31: 0.3162 S32: 0.6280 S33: -0.0652 REMARK 3 TLS GROUP : 24 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 739 THROUGH 773 ) REMARK 3 ORIGIN FOR THE GROUP (A): -9.1026 -21.2798 -17.9284 REMARK 3 T TENSOR REMARK 3 T11: 1.3512 T22: 0.8833 REMARK 3 T33: 0.3420 T12: 1.0098 REMARK 3 T13: 0.1722 T23: -0.3945 REMARK 3 L TENSOR REMARK 3 L11: 1.2112 L22: 2.8999 REMARK 3 L33: 2.9348 L12: -0.3847 REMARK 3 L13: -0.9474 L23: 1.6322 REMARK 3 S TENSOR REMARK 3 S11: -0.0617 S12: 0.5402 S13: -0.5592 REMARK 3 S21: -0.2071 S22: -0.0619 S23: -0.2106 REMARK 3 S31: 0.9707 S32: 0.7654 S33: 0.1365 REMARK 3 TLS GROUP : 25 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 774 THROUGH 787 ) REMARK 3 ORIGIN FOR THE GROUP (A): -14.3389 -9.0313 -10.7012 REMARK 3 T TENSOR REMARK 3 T11: 0.5167 T22: 0.6293 REMARK 3 T33: 0.4475 T12: 0.2791 REMARK 3 T13: 0.0147 T23: 0.0042 REMARK 3 L TENSOR REMARK 3 L11: 3.8362 L22: 4.3962 REMARK 3 L33: 2.3472 L12: -0.0565 REMARK 3 L13: 1.9716 L23: -0.0927 REMARK 3 S TENSOR REMARK 3 S11: -0.2937 S12: 0.2468 S13: 0.1107 REMARK 3 S21: 0.2232 S22: 0.0492 S23: -0.2979 REMARK 3 S31: 0.7792 S32: 1.5921 S33: 0.2661 REMARK 3 TLS GROUP : 26 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 788 THROUGH 797 ) REMARK 3 ORIGIN FOR THE GROUP (A): -16.8120 -7.2241 -24.5547 REMARK 3 T TENSOR REMARK 3 T11: 0.9913 T22: 1.0850 REMARK 3 T33: 0.4481 T12: 0.2237 REMARK 3 T13: -0.0761 T23: 0.0233 REMARK 3 L TENSOR REMARK 3 L11: 6.4578 L22: 6.8802 REMARK 3 L33: 7.7550 L12: 3.2449 REMARK 3 L13: 4.8354 L23: 7.0555 REMARK 3 S TENSOR REMARK 3 S11: -0.3343 S12: 1.3160 S13: 0.4358 REMARK 3 S21: -1.8666 S22: 0.3007 S23: 0.2493 REMARK 3 S31: -0.6674 S32: 0.2163 S33: -0.0007 REMARK 3 TLS GROUP : 27 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 798 THROUGH 819 ) REMARK 3 ORIGIN FOR THE GROUP (A): -21.6925 -12.5669 -6.1607 REMARK 3 T TENSOR REMARK 3 T11: 0.7655 T22: 0.4574 REMARK 3 T33: 0.3954 T12: 0.2151 REMARK 3 T13: 0.0273 T23: -0.0612 REMARK 3 L TENSOR REMARK 3 L11: 2.5522 L22: 2.3271 REMARK 3 L33: 3.4377 L12: -1.3078 REMARK 3 L13: -1.7665 L23: 2.6195 REMARK 3 S TENSOR REMARK 3 S11: -0.1525 S12: 0.2895 S13: -0.3453 REMARK 3 S21: 0.1113 S22: 0.1614 S23: 0.0332 REMARK 3 S31: 1.1940 S32: 0.7206 S33: -0.0097 REMARK 3 TLS GROUP : 28 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 820 THROUGH 833 ) REMARK 3 ORIGIN FOR THE GROUP (A): -30.1460 -10.5244 8.8212 REMARK 3 T TENSOR REMARK 3 T11: 0.8596 T22: 0.4327 REMARK 3 T33: 0.6383 T12: -0.0325 REMARK 3 T13: 0.1497 T23: 0.0037 REMARK 3 L TENSOR REMARK 3 L11: 3.5559 L22: 6.3446 REMARK 3 L33: 8.5226 L12: 4.6005 REMARK 3 L13: 1.5488 L23: 0.2980 REMARK 3 S TENSOR REMARK 3 S11: 0.1884 S12: -0.7367 S13: -0.1573 REMARK 3 S21: 0.6835 S22: -0.4386 S23: 0.8159 REMARK 3 S31: 1.8956 S32: -0.4466 S33: 0.1684 REMARK 3 TLS GROUP : 29 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 834 THROUGH 845 ) REMARK 3 ORIGIN FOR THE GROUP (A): -33.1105 -11.9844 -5.7324 REMARK 3 T TENSOR REMARK 3 T11: 0.6307 T22: 0.3334 REMARK 3 T33: 0.5498 T12: -0.0680 REMARK 3 T13: 0.0221 T23: -0.1280 REMARK 3 L TENSOR REMARK 3 L11: 4.5845 L22: 7.4497 REMARK 3 L33: 6.3252 L12: -0.3794 REMARK 3 L13: -4.8889 L23: 1.6767 REMARK 3 S TENSOR REMARK 3 S11: -0.3252 S12: 0.5192 S13: -0.8268 REMARK 3 S21: 0.4284 S22: -0.6042 S23: 0.7747 REMARK 3 S31: 0.1629 S32: -0.9003 S33: 0.6611 REMARK 3 TLS GROUP : 30 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 846 THROUGH 857 ) REMARK 3 ORIGIN FOR THE GROUP (A): -27.6383 -19.1815 -2.6624 REMARK 3 T TENSOR REMARK 3 T11: 1.1660 T22: 0.3121 REMARK 3 T33: 0.6210 T12: -0.0074 REMARK 3 T13: 0.0369 T23: -0.0237 REMARK 3 L TENSOR REMARK 3 L11: 1.8683 L22: 2.9054 REMARK 3 L33: 1.4967 L12: 0.2717 REMARK 3 L13: 0.9419 L23: 1.7488 REMARK 3 S TENSOR REMARK 3 S11: -0.2472 S12: -0.1938 S13: -0.4600 REMARK 3 S21: 0.9821 S22: 0.2400 S23: 0.3220 REMARK 3 S31: 0.4188 S32: 0.0067 S33: -0.0293 REMARK 3 TLS GROUP : 31 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 858 THROUGH 866 ) REMARK 3 ORIGIN FOR THE GROUP (A): -24.5647 -16.3473 -12.6158 REMARK 3 T TENSOR REMARK 3 T11: 0.8717 T22: 0.4007 REMARK 3 T33: 0.4545 T12: 0.1788 REMARK 3 T13: -0.0164 T23: -0.0718 REMARK 3 L TENSOR REMARK 3 L11: 5.1504 L22: 4.0389 REMARK 3 L33: 6.0206 L12: -0.2242 REMARK 3 L13: -0.8543 L23: -2.1197 REMARK 3 S TENSOR REMARK 3 S11: 0.2139 S12: 0.7364 S13: -0.4329 REMARK 3 S21: -0.0114 S22: 0.0487 S23: 0.0068 REMARK 3 S31: 1.7642 S32: 0.0230 S33: -0.1981 REMARK 3 TLS GROUP : 32 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 1 THROUGH 18 ) REMARK 3 ORIGIN FOR THE GROUP (A): -39.1039 16.2783 4.2419 REMARK 3 T TENSOR REMARK 3 T11: 0.2540 T22: 0.3057 REMARK 3 T33: 0.2389 T12: 0.0579 REMARK 3 T13: -0.0101 T23: 0.0218 REMARK 3 L TENSOR REMARK 3 L11: 1.9127 L22: 7.6827 REMARK 3 L33: 5.3445 L12: -2.9283 REMARK 3 L13: -1.3983 L23: 3.3262 REMARK 3 S TENSOR REMARK 3 S11: 0.0935 S12: 0.0473 S13: 0.6257 REMARK 3 S21: -0.0060 S22: 0.2436 S23: -0.1142 REMARK 3 S31: -0.5377 S32: -0.4477 S33: -0.3401 REMARK 3 TLS GROUP : 33 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 19 THROUGH 34 ) REMARK 3 ORIGIN FOR THE GROUP (A): -35.1470 6.9653 -3.4287 REMARK 3 T TENSOR REMARK 3 T11: 0.1894 T22: 0.3083 REMARK 3 T33: 0.2562 T12: 0.0121 REMARK 3 T13: -0.0200 T23: -0.0099 REMARK 3 L TENSOR REMARK 3 L11: 0.4922 L22: 6.5173 REMARK 3 L33: 6.1239 L12: -1.4754 REMARK 3 L13: -1.3956 L23: 3.2318 REMARK 3 S TENSOR REMARK 3 S11: 0.1230 S12: 0.2240 S13: -0.2119 REMARK 3 S21: -0.2901 S22: -0.1089 S23: 0.1911 REMARK 3 S31: -0.2520 S32: -0.5798 S33: -0.0161 REMARK 3 TLS GROUP : 34 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 35 THROUGH 46 ) REMARK 3 ORIGIN FOR THE GROUP (A): -36.8687 8.8768 13.7931 REMARK 3 T TENSOR REMARK 3 T11: 0.5664 T22: 0.3839 REMARK 3 T33: 0.3867 T12: 0.1380 REMARK 3 T13: -0.0172 T23: -0.0242 REMARK 3 L TENSOR REMARK 3 L11: 5.3704 L22: 3.9362 REMARK 3 L33: 6.2398 L12: 1.1998 REMARK 3 L13: 1.5073 L23: 4.6642 REMARK 3 S TENSOR REMARK 3 S11: 0.0570 S12: -0.6982 S13: -0.1291 REMARK 3 S21: 1.3521 S22: 0.2884 S23: -0.6387 REMARK 3 S31: 0.5380 S32: 0.0721 S33: -0.3641 REMARK 3 TLS GROUP : 35 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 47 THROUGH 60 ) REMARK 3 ORIGIN FOR THE GROUP (A): -41.9626 -0.8415 5.8078 REMARK 3 T TENSOR REMARK 3 T11: 0.3658 T22: 0.3687 REMARK 3 T33: 0.3858 T12: -0.1089 REMARK 3 T13: 0.1059 T23: 0.0076 REMARK 3 L TENSOR REMARK 3 L11: 9.4185 L22: 4.8911 REMARK 3 L33: 8.5044 L12: -1.9317 REMARK 3 L13: -1.7023 L23: 2.7673 REMARK 3 S TENSOR REMARK 3 S11: -0.3378 S12: 0.1563 S13: -0.8668 REMARK 3 S21: 0.7478 S22: -0.0896 S23: 0.6610 REMARK 3 S31: 1.3890 S32: -1.2253 S33: 0.4600 REMARK 3 TLS GROUP : 36 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 61 THROUGH 83 ) REMARK 3 ORIGIN FOR THE GROUP (A): -45.2204 6.7148 2.7247 REMARK 3 T TENSOR REMARK 3 T11: 0.2482 T22: 0.5605 REMARK 3 T33: 0.4735 T12: -0.0179 REMARK 3 T13: 0.0354 T23: -0.0325 REMARK 3 L TENSOR REMARK 3 L11: 3.4265 L22: 4.9972 REMARK 3 L33: 3.4534 L12: -1.7199 REMARK 3 L13: -3.3682 L23: 2.2312 REMARK 3 S TENSOR REMARK 3 S11: -0.1014 S12: 0.0572 S13: -0.1553 REMARK 3 S21: 0.3455 S22: -0.0720 S23: 0.8806 REMARK 3 S31: 0.2832 S32: -1.1727 S33: 0.0950 REMARK 3 TLS GROUP : 37 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 84 THROUGH 109 ) REMARK 3 ORIGIN FOR THE GROUP (A): -35.9646 5.9394 4.4343 REMARK 3 T TENSOR REMARK 3 T11: 0.2153 T22: 0.2804 REMARK 3 T33: 0.2967 T12: 0.0273 REMARK 3 T13: 0.0179 T23: 0.0034 REMARK 3 L TENSOR REMARK 3 L11: 2.6124 L22: 4.3319 REMARK 3 L33: 2.9966 L12: -2.4951 REMARK 3 L13: -0.7968 L23: 1.6881 REMARK 3 S TENSOR REMARK 3 S11: -0.1897 S12: -0.2333 S13: -0.0180 REMARK 3 S21: 0.3783 S22: 0.1734 S23: 0.2158 REMARK 3 S31: 0.0482 S32: -0.4426 S33: 0.0311 REMARK 3 TLS GROUP : 38 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 110 THROUGH 124 ) REMARK 3 ORIGIN FOR THE GROUP (A): -34.7633 12.3032 8.0535 REMARK 3 T TENSOR REMARK 3 T11: 0.4076 T22: 0.3203 REMARK 3 T33: 0.3570 T12: 0.0911 REMARK 3 T13: -0.0182 T23: 0.0370 REMARK 3 L TENSOR REMARK 3 L11: 7.2993 L22: 3.8740 REMARK 3 L33: 9.1853 L12: -4.4274 REMARK 3 L13: -5.7006 L23: 5.8107 REMARK 3 S TENSOR REMARK 3 S11: -0.1785 S12: -0.4482 S13: 0.3736 REMARK 3 S21: 0.3229 S22: 0.3183 S23: 0.0221 REMARK 3 S31: -0.5700 S32: -0.1236 S33: -0.3227 REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: WE PROCESSED DATA AT 2A RESOLUTION BUT REMARK 3 USED 30-2.2A SHELL FOR REFINEMENT REMARK 4 REMARK 4 7NQA COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 01-MAR-21. REMARK 100 THE DEPOSITION ID IS D_1292114447. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 12-NOV-18 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 9.0 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : SLS REMARK 200 BEAMLINE : X10SA REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.000 REMARK 200 MONOCHROMATOR : SI(111) REMARK 200 OPTICS : DYNAMICALLY BENDABLE MIRROW REMARK 200 REMARK 200 DETECTOR TYPE : PIXEL REMARK 200 DETECTOR MANUFACTURER : DECTRIS PILATUS 6M REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS REMARK 200 DATA SCALING SOFTWARE : XSCALE REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 49105 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.000 REMARK 200 RESOLUTION RANGE LOW (A) : 48.300 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 87.7 REMARK 200 DATA REDUNDANCY : 13.20 REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 17.9000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.00 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.05 REMARK 200 COMPLETENESS FOR SHELL (%) : 44.0 REMARK 200 DATA REDUNDANCY IN SHELL : 4.98 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: PHENIX REMARK 200 STARTING MODEL: 5E0Q REMARK 200 REMARK 200 REMARK: RODS REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 58.00 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.32 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 2.5% (W/V) PEG 6000, 25% (V/V) PEG MME REMARK 280 500, 0.1 M TRIS-HCL PH 9.0, VAPOR DIFFUSION, HANGING DROP, REMARK 280 TEMPERATURE 291K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X+1/2,-Y,Z+1/2 REMARK 290 3555 -X,Y+1/2,-Z+1/2 REMARK 290 4555 X+1/2,-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 41.88000 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 50.43500 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 48.31500 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 50.43500 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 41.88000 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 48.31500 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1, 2 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: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 2280 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 13500 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -16.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, 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: 2 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 2200 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 13410 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -31.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, C REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 NH2 ARG B 828 OE1 GLU B 831 2.17 REMARK 500 OD2 ASP A 791 O HOH A 901 2.19 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 726 -15.53 89.97 REMARK 500 ASN A 771 16.76 57.20 REMARK 500 TYR A 788 99.47 59.75 REMARK 500 HIS A 865 -172.50 -172.97 REMARK 500 GLU D 33 -111.37 -101.62 REMARK 500 ALA D 92 166.87 178.67 REMARK 500 TYR D 108 62.09 -155.44 REMARK 500 SER B 726 -29.40 -174.40 REMARK 500 ASP B 741 -166.46 -101.17 REMARK 500 GLU B 784 149.69 -170.86 REMARK 500 TYR B 788 102.05 67.95 REMARK 500 ASN B 793 68.82 -106.97 REMARK 500 HIS B 865 -175.06 -176.39 REMARK 500 GLU C 33 -113.09 -98.10 REMARK 500 TYR C 108 62.97 -155.11 REMARK 500 REMARK 500 REMARK: NULL 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 NA D 202 NA REMARK 620 N RES CSSEQI ATOM REMARK 620 1 ASP D 101 OD1 REMARK 620 2 GLY D 107 O 115.9 REMARK 620 N 1 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 NA C 201 NA REMARK 620 N RES CSSEQI ATOM REMARK 620 1 ASP C 34 O REMARK 620 2 HOH C 321 O 129.7 REMARK 620 N 1 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 NA C 202 NA REMARK 620 N RES CSSEQI ATOM REMARK 620 1 GLU C 51 OE1 REMARK 620 2 LYS C 57 O 136.4 REMARK 620 3 THR C 59 OG1 102.2 120.9 REMARK 620 N 1 2 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 7NOW RELATED DB: PDB REMARK 900 7NOW CONTAIN THE SAME NUP98 FRAGMENT REMARK 900 RELATED ID: 5E0Q RELATED DB: PDB REMARK 900 5E0Q CONTAIN THE SAME NUP98 FRAGMENT DBREF 7NQA A 716 866 UNP F6ZMG3 F6ZMG3_XENTR 672 822 DBREF 7NQA D 1 124 PDB 7NQA 7NQA 1 124 DBREF 7NQA B 716 866 UNP F6ZMG3 F6ZMG3_XENTR 672 822 DBREF 7NQA C 1 124 PDB 7NQA 7NQA 1 124 SEQADV 7NQA SER A 715 UNP F6ZMG3 EXPRESSION TAG SEQADV 7NQA SER B 715 UNP F6ZMG3 EXPRESSION TAG SEQRES 1 A 152 SER HIS PRO ALA GLY ILE ILE LEU THR ARG ASP SER TYR SEQRES 2 A 152 TYR THR ILE PRO SER MET GLU GLU LEU ALA ARG SER VAL SEQRES 3 A 152 ASP GLU ASN GLY GLU CYS ILE VAL ASN GLY PHE THR ILE SEQRES 4 A 152 GLY ARG GLU GLY PHE GLY SER ILE TYR PHE GLU GLY ILE SEQRES 5 A 152 VAL ASN LEU THR ASN LEU ASP LEU ASP SER ILE VAL HIS SEQRES 6 A 152 ILE ARG ARG LYS GLU VAL ILE VAL TYR VAL ASP ASP GLN SEQRES 7 A 152 ASN LYS PRO PRO LEU GLY GLU GLY LEU ASN ARG PRO ALA SEQRES 8 A 152 GLN VAL THR LEU ASP GLU VAL TRP PRO ILE ASP LYS THR SEQRES 9 A 152 SER ARG CYS MET ILE THR SER PRO GLU ARG LEU SER GLU SEQRES 10 A 152 MET ASN TYR LYS SER LYS LEU GLU ASN ALA SER ARG LYS SEQRES 11 A 152 GLN GLY ALA GLN PHE VAL ASP TYR ARG PRO GLU SER GLY SEQRES 12 A 152 SER TRP VAL PHE LYS VAL ASN HIS PHE SEQRES 1 D 124 GLY GLN VAL GLN LEU VAL GLU SER GLY GLY GLY LEU ALA SEQRES 2 D 124 LYS PRO GLY GLY SER LEU ARG LEU SER CYS VAL ALA THR SEQRES 3 D 124 GLY THR PHE ARG SER MET GLU ASP VAL GLY TRP TYR ARG SEQRES 4 D 124 GLN ALA PRO GLY LYS ASP ARG GLU LEU VAL ALA GLU ILE SEQRES 5 D 124 THR THR LEU GLY LYS VAL THR TYR ALA ASP SER VAL LYS SEQRES 6 D 124 GLY ARG PHE THR ILE SER ARG ASP ASP ALA LYS ASN ALA SEQRES 7 D 124 VAL TYR LEU GLN MET SER ASP LEU LYS SER GLU ASP THR SEQRES 8 D 124 ALA VAL TYR TYR CYS ASN ILE GLU ALA ASP GLN THR LYS SEQRES 9 D 124 GLY ILE GLY TYR VAL VAL TYR PRO TYR TRP GLY GLN GLY SEQRES 10 D 124 THR ARG VAL THR VAL SER SER SEQRES 1 B 152 SER HIS PRO ALA GLY ILE ILE LEU THR ARG ASP SER TYR SEQRES 2 B 152 TYR THR ILE PRO SER MET GLU GLU LEU ALA ARG SER VAL SEQRES 3 B 152 ASP GLU ASN GLY GLU CYS ILE VAL ASN GLY PHE THR ILE SEQRES 4 B 152 GLY ARG GLU GLY PHE GLY SER ILE TYR PHE GLU GLY ILE SEQRES 5 B 152 VAL ASN LEU THR ASN LEU ASP LEU ASP SER ILE VAL HIS SEQRES 6 B 152 ILE ARG ARG LYS GLU VAL ILE VAL TYR VAL ASP ASP GLN SEQRES 7 B 152 ASN LYS PRO PRO LEU GLY GLU GLY LEU ASN ARG PRO ALA SEQRES 8 B 152 GLN VAL THR LEU ASP GLU VAL TRP PRO ILE ASP LYS THR SEQRES 9 B 152 SER ARG CYS MET ILE THR SER PRO GLU ARG LEU SER GLU SEQRES 10 B 152 MET ASN TYR LYS SER LYS LEU GLU ASN ALA SER ARG LYS SEQRES 11 B 152 GLN GLY ALA GLN PHE VAL ASP TYR ARG PRO GLU SER GLY SEQRES 12 B 152 SER TRP VAL PHE LYS VAL ASN HIS PHE SEQRES 1 C 124 GLY GLN VAL GLN LEU VAL GLU SER GLY GLY GLY LEU ALA SEQRES 2 C 124 LYS PRO GLY GLY SER LEU ARG LEU SER CYS VAL ALA THR SEQRES 3 C 124 GLY THR PHE ARG SER MET GLU ASP VAL GLY TRP TYR ARG SEQRES 4 C 124 GLN ALA PRO GLY LYS ASP ARG GLU LEU VAL ALA GLU ILE SEQRES 5 C 124 THR THR LEU GLY LYS VAL THR TYR ALA ASP SER VAL LYS SEQRES 6 C 124 GLY ARG PHE THR ILE SER ARG ASP ASP ALA LYS ASN ALA SEQRES 7 C 124 VAL TYR LEU GLN MET SER ASP LEU LYS SER GLU ASP THR SEQRES 8 C 124 ALA VAL TYR TYR CYS ASN ILE GLU ALA ASP GLN THR LYS SEQRES 9 C 124 GLY ILE GLY TYR VAL VAL TYR PRO TYR TRP GLY GLN GLY SEQRES 10 C 124 THR ARG VAL THR VAL SER SER HET TRS D 201 8 HET NA D 202 1 HET NA C 201 1 HET NA C 202 1 HETNAM TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL HETNAM NA SODIUM ION HETSYN TRS TRIS BUFFER FORMUL 5 TRS C4 H12 N O3 1+ FORMUL 6 NA 3(NA 1+) FORMUL 9 HOH *324(H2 O) HELIX 1 AA1 SER A 715 GLY A 719 5 5 HELIX 2 AA2 SER A 732 ARG A 738 1 7 HELIX 3 AA3 ASP A 773 ILE A 777 1 5 HELIX 4 AA4 ASP A 790 LYS A 794 5 5 HELIX 5 AA5 SER A 825 MET A 832 1 8 HELIX 6 AA6 ASN A 833 GLN A 845 1 13 HELIX 7 AA7 LYS D 87 THR D 91 5 5 HELIX 8 AA8 SER B 715 GLY B 719 5 5 HELIX 9 AA9 SER B 732 ARG B 738 1 7 HELIX 10 AB1 ASP B 773 ILE B 777 1 5 HELIX 11 AB2 SER B 825 MET B 832 1 8 HELIX 12 AB3 ASN B 833 GLN B 845 1 13 HELIX 13 AB4 LYS C 87 THR C 91 5 5 SHEET 1 AA1 6 TYR A 727 ILE A 730 0 SHEET 2 AA1 6 ILE A 747 ARG A 755 -1 O THR A 752 N ILE A 730 SHEET 3 AA1 6 GLY A 759 ASN A 768 -1 O PHE A 763 N PHE A 751 SHEET 4 AA1 6 ALA A 805 LEU A 809 -1 O THR A 808 N SER A 760 SHEET 5 AA1 6 SER A 858 VAL A 863 -1 O PHE A 861 N VAL A 807 SHEET 6 AA1 6 GLN A 848 ARG A 853 -1 N GLN A 848 O LYS A 862 SHEET 1 AA2 3 VAL A 778 ARG A 781 0 SHEET 2 AA2 3 GLU A 784 VAL A 787 -1 O ILE A 786 N HIS A 779 SHEET 3 AA2 3 ILE D 106 GLY D 107 -1 O ILE D 106 N VAL A 785 SHEET 1 AA3 4 VAL D 3 SER D 8 0 SHEET 2 AA3 4 LEU D 19 GLY D 27 -1 O SER D 22 N SER D 8 SHEET 3 AA3 4 ALA D 78 MET D 83 -1 O LEU D 81 N LEU D 21 SHEET 4 AA3 4 PHE D 68 ASP D 73 -1 N ASP D 73 O ALA D 78 SHEET 1 AA4 6 LEU D 12 ALA D 13 0 SHEET 2 AA4 6 THR D 118 VAL D 122 1 O THR D 121 N ALA D 13 SHEET 3 AA4 6 ALA D 92 ASP D 101 -1 N TYR D 94 O THR D 118 SHEET 4 AA4 6 SER D 31 GLN D 40 -1 N GLY D 36 O ASN D 97 SHEET 5 AA4 6 GLU D 47 ILE D 52 -1 O VAL D 49 N TRP D 37 SHEET 6 AA4 6 VAL D 58 TYR D 60 -1 O THR D 59 N GLU D 51 SHEET 1 AA5 4 LEU D 12 ALA D 13 0 SHEET 2 AA5 4 THR D 118 VAL D 122 1 O THR D 121 N ALA D 13 SHEET 3 AA5 4 ALA D 92 ASP D 101 -1 N TYR D 94 O THR D 118 SHEET 4 AA5 4 VAL D 110 TRP D 114 -1 O TYR D 111 N ALA D 100 SHEET 1 AA6 6 TYR B 727 ILE B 730 0 SHEET 2 AA6 6 ILE B 747 ARG B 755 -1 O GLY B 754 N TYR B 728 SHEET 3 AA6 6 GLY B 759 ASN B 768 -1 O PHE B 763 N PHE B 751 SHEET 4 AA6 6 ALA B 805 LEU B 809 -1 O GLN B 806 N TYR B 762 SHEET 5 AA6 6 SER B 858 VAL B 863 -1 O PHE B 861 N VAL B 807 SHEET 6 AA6 6 GLN B 848 ARG B 853 -1 N GLN B 848 O LYS B 862 SHEET 1 AA7 3 VAL B 778 ARG B 781 0 SHEET 2 AA7 3 GLU B 784 VAL B 787 -1 O ILE B 786 N HIS B 779 SHEET 3 AA7 3 ILE C 106 GLY C 107 -1 O ILE C 106 N VAL B 785 SHEET 1 AA8 4 VAL C 3 SER C 8 0 SHEET 2 AA8 4 LEU C 19 GLY C 27 -1 O SER C 22 N SER C 8 SHEET 3 AA8 4 ALA C 78 MET C 83 -1 O MET C 83 N LEU C 19 SHEET 4 AA8 4 PHE C 68 ASP C 73 -1 N THR C 69 O GLN C 82 SHEET 1 AA9 6 GLY C 11 ALA C 13 0 SHEET 2 AA9 6 THR C 118 VAL C 122 1 O THR C 121 N GLY C 11 SHEET 3 AA9 6 ALA C 92 ASP C 101 -1 N ALA C 92 O VAL C 120 SHEET 4 AA9 6 SER C 31 GLN C 40 -1 N SER C 31 O ASP C 101 SHEET 5 AA9 6 GLU C 47 ILE C 52 -1 O ALA C 50 N TRP C 37 SHEET 6 AA9 6 VAL C 58 TYR C 60 -1 O THR C 59 N GLU C 51 SHEET 1 AB1 4 GLY C 11 ALA C 13 0 SHEET 2 AB1 4 THR C 118 VAL C 122 1 O THR C 121 N GLY C 11 SHEET 3 AB1 4 ALA C 92 ASP C 101 -1 N ALA C 92 O VAL C 120 SHEET 4 AB1 4 VAL C 110 TRP C 114 -1 O TYR C 111 N ALA C 100 SSBOND 1 CYS A 821 CYS B 821 1555 2454 2.03 LINK OD1 ASP D 101 NA NA D 202 1555 1555 2.72 LINK O GLY D 107 NA NA D 202 1555 1555 2.95 LINK O ASP C 34 NA NA C 201 1555 1555 2.87 LINK OE1 GLU C 51 NA NA C 202 1555 1555 2.97 LINK O LYS C 57 NA NA C 202 1555 1555 2.75 LINK OG1 THR C 59 NA NA C 202 1555 1555 3.16 LINK NA NA C 201 O HOH C 321 1555 1555 3.03 CISPEP 1 ILE A 730 PRO A 731 0 -3.67 CISPEP 2 ILE B 730 PRO B 731 0 2.45 CRYST1 83.760 96.630 100.870 90.00 90.00 90.00 P 21 21 21 8 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 0.011939 0.000000 0.000000 0.00000 SCALE2 0.000000 0.010349 0.000000 0.00000 SCALE3 0.000000 0.000000 0.009914 0.00000