Software | Name | Version | Classification |
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PHENIX | | refinementPDB_EXTRACT | 3.15 | data extractionHKL-2000 | | data reductionHKL-2000 | | data scalingPHENIX | | phasing | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 4XHW Resolution: 1.651→26.338 Å / SU ML: 0.15 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 22 / Stereochemistry target values: ML
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.2057 | 1998 | 3.35 % |
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Rwork | 0.1854 | 57608 | - |
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obs | 0.1861 | 59606 | 98.39 % |
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL |
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Displacement parameters | Biso max: 126.18 Å2 / Biso mean: 37.5269 Å2 / Biso min: 18.41 Å2 |
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Refinement step | Cycle: final / Resolution: 1.651→26.338 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 2877 | 0 | 0 | 322 | 3199 |
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Biso mean | - | - | - | 44.67 | - |
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Num. residues | - | - | - | - | 369 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.007 | 2981 | X-RAY DIFFRACTION | f_angle_d1.09 | 4052 | X-RAY DIFFRACTION | f_chiral_restr0.046 | 447 | X-RAY DIFFRACTION | f_plane_restr0.007 | 550 | X-RAY DIFFRACTION | f_dihedral_angle_d14.916 | 1147 | | | | | |
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Refine LS restraints NCS | Ens-ID | Dom-ID | Auth asym-ID | Number | Refine-ID | Rms | Type |
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1 | 1 | A1732 | X-RAY DIFFRACTION | 7.17 | TORSIONAL1 | 2 | B1732 | X-RAY DIFFRACTION | 7.17 | TORSIONAL1 | 3 | C1732 | X-RAY DIFFRACTION | 7.17 | TORSIONAL1 | 4 | D1732 | X-RAY DIFFRACTION | 7.17 | TORSIONAL | | | | | | | |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 14 Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.6514-1.6926 | 0.2676 | 128 | 0.226 | 3714 | 3842 | 90 | 1.6926-1.7384 | 0.2285 | 143 | 0.2108 | 4144 | 4287 | 100 | 1.7384-1.7895 | 0.2452 | 143 | 0.2027 | 4118 | 4261 | 100 | 1.7895-1.8473 | 0.1876 | 144 | 0.1874 | 4140 | 4284 | 100 | 1.8473-1.9133 | 0.2123 | 145 | 0.1859 | 4145 | 4290 | 100 | 1.9133-1.9899 | 0.1946 | 144 | 0.1835 | 4153 | 4297 | 100 | 1.9899-2.0804 | 0.2188 | 145 | 0.1867 | 4178 | 4323 | 100 | 2.0804-2.19 | 0.1845 | 144 | 0.1779 | 4131 | 4275 | 100 | 2.19-2.3272 | 0.1984 | 144 | 0.1787 | 4178 | 4322 | 100 | 2.3272-2.5067 | 0.22 | 144 | 0.1905 | 4168 | 4312 | 100 | 2.5067-2.7587 | 0.2426 | 146 | 0.2009 | 4198 | 4344 | 100 | 2.7587-3.1574 | 0.2426 | 147 | 0.2145 | 4224 | 4371 | 100 | 3.1574-3.9758 | 0.1786 | 145 | 0.1673 | 4199 | 4344 | 99 | 3.9758-26.3414 | 0.1888 | 136 | 0.1735 | 3918 | 4054 | 89 |
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION ID | L11 (°2) | L12 (°2) | L13 (°2) | L22 (°2) | L23 (°2) | L33 (°2) | S11 (Å °) | S12 (Å °) | S13 (Å °) | S21 (Å °) | S22 (Å °) | S23 (Å °) | S31 (Å °) | S32 (Å °) | S33 (Å °) | T11 (Å2) | T12 (Å2) | T13 (Å2) | T22 (Å2) | T23 (Å2) | T33 (Å2) | Origin x (Å) | Origin y (Å) | Origin z (Å) |
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1 | 0.0695 | -0.0562 | 0.0959 | 0.3288 | -0.2216 | 0.3782 | 0.2993 | 0.3339 | -0.3082 | -0.897 | 0.1488 | -0.0662 | 0.936 | 0.2924 | 0.2591 | 0.6831 | 0.1199 | 0.0093 | 0.3484 | -0.1534 | 0.4371 | -12.1363 | -31.999 | -27.8762 | 2 | 0.3091 | -0.1022 | 0.1146 | 0.0546 | -0.1477 | 0.3088 | 0.0703 | 0.2318 | 0.1839 | -0.0924 | -0.1129 | -0.0221 | 0.0039 | 0.1893 | -0.0001 | 0.2209 | 0.0235 | 0.0009 | 0.3155 | -0.0052 | 0.2685 | -9.9918 | -15.4917 | -24.5928 | 3 | 0.0219 | 0.1448 | 0.0596 | 0.0912 | 0.375 | 0.7014 | -0.1704 | 0.0289 | 0.3985 | -0.281 | 0.1842 | 0.1749 | -0.188 | 0.265 | -0.0001 | 0.296 | -0.0108 | 0.0134 | 0.2814 | 0.0111 | 0.3411 | -7.9308 | -11.9145 | -16.3621 | 4 | 0.1142 | -0.0266 | 0.1159 | 0.2046 | -0.0055 | 0.1201 | -0.0133 | -0.0241 | 0.0743 | 0.2463 | 0.0242 | 0.1486 | 0.5785 | -0.0915 | 0.0002 | 0.3808 | -0.0001 | 0.0345 | 0.2101 | -0.027 | 0.3121 | -17.0151 | -27.322 | -15.4156 | 5 | 0.7261 | -0.0361 | 0.4426 | 0.1057 | -0.0662 | 0.3377 | 0.0314 | 0.3062 | -0.5378 | -0.0474 | -0.0645 | -0.1842 | 0.7912 | 0.9194 | 0.0017 | 0.4261 | 0.1565 | 0.0012 | 0.2967 | -0.0445 | 0.3392 | -5.4001 | -29.3815 | -19.5315 | 6 | 0.2165 | -0.1433 | 0.1396 | 0.3553 | 0.1881 | 0.2358 | 0.0838 | 0.0383 | -0.0681 | 0.1735 | -0.0248 | -0.1109 | -0.0258 | 0.4438 | 0.0002 | 0.2416 | 0.0411 | 0.0145 | 0.3281 | 0.0195 | 0.2397 | -3.279 | -18.9889 | -11.9401 | 7 | 0.0087 | 0.0421 | 0.0905 | 0.0709 | -0.0381 | 0.1743 | -0.0714 | 0.6052 | -0.1022 | -0.1426 | 0.1169 | -0.3679 | -0.0468 | 0.2882 | 0.0002 | 0.2216 | 0.0425 | 0.0329 | 0.4657 | 0.0101 | 0.2216 | -2.0612 | -17.8458 | -28.8332 | 8 | 0.0665 | -0.1142 | -0.0039 | 0.3338 | -0.1229 | 0.0775 | 0.0935 | -0.9107 | -0.2632 | -0.0447 | 0.093 | 0.7684 | -0.4411 | -0.3257 | -0.0024 | 0.3099 | 0.0945 | 0.1158 | 0.78 | 0.0295 | 0.457 | -34.2909 | -9.1885 | -12.7443 | 9 | 0.2431 | -0.4299 | 0.2964 | 0.8467 | -0.2431 | 0.374 | 0.0034 | -0.16 | -0.0475 | 0.0635 | -0.0553 | -0.0545 | -0.107 | -0.2755 | -0.0012 | 0.271 | 0.0337 | 0.0209 | 0.1993 | 0.0012 | 0.257 | -17.4217 | -8.236 | -14.2976 | 10 | 0.2466 | -0.1551 | -0.366 | 0.3154 | -0.1259 | 0.744 | 0.2563 | -0.3731 | -0.4238 | 0.1106 | -0.2252 | -0.6361 | -0.2629 | -0.0593 | -0.0008 | 0.3127 | 0.0194 | -0.0217 | 0.2818 | 0.0289 | 0.3601 | -12.5765 | -5.5675 | -21.6186 | 11 | 0.114 | -0.097 | 0.0672 | 0.0728 | -0.0426 | 0.1093 | -0.0099 | 0.3158 | -0.3727 | 0.1368 | 0.0071 | 0.1189 | -0.0526 | -0.9029 | 0 | 0.2432 | 0.039 | -0.0036 | 0.4337 | -0.0526 | 0.3181 | -29.0739 | -12.7554 | -24.7085 | 12 | 0.1335 | 0.1374 | 0.471 | 0.4359 | -0.1707 | 3.9242 | 0.2487 | -0.0604 | 0.2529 | 0.2672 | 0.19 | 0.4828 | -0.3908 | -2.3548 | 0.4896 | 0.3135 | 0.373 | 0.0569 | 0.4155 | -0.0236 | 0.3224 | -30.7239 | -2.0875 | -20.2282 | 13 | 0.2825 | 0.1956 | -0.3158 | 0.4009 | 0.0214 | 0.2939 | -0.1374 | 0.1748 | 0.1027 | -0.205 | 0.2 | -0.0588 | -0.5523 | -0.083 | 0.0002 | 0.3781 | 0.0725 | -0.0066 | 0.2498 | 0.0021 | 0.2356 | -19.3426 | -0.2071 | -26.2655 | 14 | 0.5839 | 0.1205 | 0.4435 | 0.0295 | 0.0419 | 0.4999 | 0.1288 | -0.866 | 0.2388 | 0.3768 | -0.2774 | 0.189 | -0.1178 | -0.6481 | -0.0155 | 0.3983 | 0.0591 | -0.0023 | 0.2831 | -0.0252 | 0.2519 | -19.659 | -0.7723 | -9.6145 | 15 | 0.0365 | -0.0709 | 0.0972 | 0.2998 | -0.0641 | 0.5029 | 0.3561 | -0.7211 | 0.1476 | 1.065 | 0.2163 | -0.1614 | 0.4934 | 0.6081 | 0.0107 | 0.5787 | -0.0263 | -0.0549 | 0.3639 | -0.0528 | 0.2942 | -13.9037 | -12.8362 | 12.8531 | 16 | 0.9346 | 0.4373 | -0.5668 | 0.5016 | -0.0966 | 0.3857 | 0.1364 | 0.5426 | 0.5418 | 0.0865 | 0.1722 | 0.3197 | -0.3975 | -0.1708 | 0.0389 | 0.3132 | 0.0087 | 0.057 | 0.2287 | 0.0529 | 0.3229 | -26.2371 | -12.4536 | 1.117 | 17 | 0.155 | -0.234 | -0.1659 | 0.1986 | 0.0541 | 0.3813 | -0.2837 | 0.2296 | -0.011 | -0.3411 | 0.1309 | 0.0374 | 0.0061 | -0.3859 | -0.0007 | 0.3041 | -0.0631 | 0.0021 | 0.2956 | 0.0058 | 0.2542 | -24.4584 | -18.5656 | -5.7775 | 18 | 0.0578 | -0.033 | 0.0034 | 0.1549 | 0.0205 | 0.1076 | -0.0018 | -0.0811 | 0.0738 | -0.029 | 0.1599 | -0.3225 | -0.0897 | 0.5092 | 0 | 0.3128 | -0.0219 | 0.0282 | 0.2784 | -0.0216 | 0.2825 | -10.7795 | -15.8108 | -0.4385 | 19 | 0.7025 | 0.1666 | 0.2265 | 0.0982 | 0.1015 | 0.1408 | 0.0938 | -0.8363 | -0.2854 | 0.4943 | -0.1836 | -0.0558 | 0.4912 | 0.1316 | -0.0195 | 0.4194 | 0.0331 | 0.024 | 0.2491 | 0.0646 | 0.2811 | -16.6477 | -22.3325 | 8.1362 | 20 | 0.656 | -0.7157 | -0.9603 | 1.3647 | 1.5589 | 2.5105 | -0.2367 | 0.3583 | -0.6319 | 0.1371 | -0.3907 | 0.1657 | 0.7691 | -0.6161 | -0.0745 | 0.5459 | -0.0609 | 0.1118 | 0.1929 | -0.0429 | 0.3824 | -20.0415 | -29.1007 | -3.9134 | 21 | -0.0067 | -0.0334 | -0.0272 | 0.1531 | -0.2056 | 0.1109 | -0.0823 | 0.2432 | -0.1915 | -0.029 | 0.0489 | 0.2481 | 0.3349 | -0.4265 | 0.0001 | 0.3092 | -0.058 | 0.0424 | 0.2507 | -0.007 | 0.3042 | -25.1301 | -24.0908 | -1.3333 | 22 | 0.0767 | -0.1163 | -0.0065 | 0.1629 | -0.036 | 0.1091 | 0.1191 | -0.6999 | 0.2839 | 0.523 | -0.1111 | 0.5735 | 0.2169 | -0.2654 | -0.0011 | 0.3961 | -0.0079 | 0.1207 | 0.3202 | -0.0064 | 0.3195 | -30.4675 | -15.867 | 8.4357 | 23 | 0.5258 | 0.2246 | 0.581 | 3.5299 | -0.0926 | 0.7128 | 0.0309 | 1.6702 | 0.0764 | -0.9641 | 0.154 | 0.1421 | -0.408 | -0.3561 | -0.0411 | 0.3814 | 0.0416 | 0.0366 | 0.777 | 0.0528 | 0.3376 | -10.7298 | -10.5948 | -50.8804 | 24 | 0.2438 | -0.0393 | 0.0684 | 0.1339 | 0.0429 | 0.4842 | 0.0082 | 0.0414 | -0.4633 | 0.0377 | -0.101 | -0.0452 | 0.1325 | 0.336 | -0.0101 | 0.233 | 0.04 | 0.0328 | 0.3487 | -0.0548 | 0.3843 | -14.7173 | -22.8019 | -40.3535 | 25 | 0.2458 | 0.1432 | 0.0407 | 0.2373 | 0.2693 | 0.5703 | -0.0491 | -0.0236 | -0.4557 | 0.2106 | -0.082 | 0.2057 | 0.3617 | 0.4078 | -0.0827 | 0.3018 | 0.0245 | 0.0267 | 0.3001 | -0.022 | 0.3727 | -20.9827 | -21.7835 | -34.6572 | 26 | 0.0937 | -0.0504 | -0.0487 | 0.0973 | -0.1355 | 0.1613 | 0.2031 | -0.194 | -0.0489 | -0.0616 | 0.0301 | -0.0517 | -0.5086 | -0.2042 | 0.0002 | 0.2957 | 0.0283 | 0.032 | 0.368 | -0.0323 | 0.2432 | -15.3964 | -7.742 | -38.0197 | 27 | 0.4185 | -0.3863 | 0.1075 | 0.4571 | 0.0331 | 0.1839 | 0.0438 | 0.3312 | 0.0321 | -0.0716 | -0.1445 | 0.1575 | -0.1933 | -0.474 | 0.0004 | 0.1745 | 0.0236 | -0.0256 | 0.4192 | -0.0541 | 0.2497 | -25.7385 | -14.0842 | -40.829 | 28 | 0.0159 | -0.0638 | -0.0296 | 0.157 | 0.122 | 0.1693 | -0.0819 | 1.015 | -0.4718 | -0.6385 | -0.0966 | 0.2014 | 0.2787 | -0.6119 | -0.0016 | 0.4616 | -0.0426 | 0.0714 | 0.4438 | -0.1973 | 0.518 | -21.0331 | -26.9987 | -46.7888 |
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Refinement TLS group | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | CHAIN A AND (RESID 1005 THROUGH 1015 )2 | X-RAY DIFFRACTION | 2 | CHAIN A AND (RESID 1016 THROUGH 1034 )3 | X-RAY DIFFRACTION | 3 | CHAIN A AND (RESID 1035 THROUGH 1048 )4 | X-RAY DIFFRACTION | 4 | CHAIN A AND (RESID 1049 THROUGH 1057 )5 | X-RAY DIFFRACTION | 5 | CHAIN A AND (RESID 1058 THROUGH 1067 )6 | X-RAY DIFFRACTION | 6 | CHAIN A AND (RESID 1068 THROUGH 1087 )7 | X-RAY DIFFRACTION | 7 | CHAIN A AND (RESID 1088 THROUGH 1098 )8 | X-RAY DIFFRACTION | 8 | CHAIN C AND (RESID 1005 THROUGH 1015 )9 | X-RAY DIFFRACTION | 9 | CHAIN C AND (RESID 1016 THROUGH 1034 )10 | X-RAY DIFFRACTION | 10 | CHAIN C AND (RESID 1035 THROUGH 1048 )11 | X-RAY DIFFRACTION | 11 | CHAIN C AND (RESID 1049 THROUGH 1057 )12 | X-RAY DIFFRACTION | 12 | CHAIN C AND (RESID 1058 THROUGH 1067 )13 | X-RAY DIFFRACTION | 13 | CHAIN C AND (RESID 1068 THROUGH 1087 )14 | X-RAY DIFFRACTION | 14 | CHAIN C AND (RESID 1088 THROUGH 1098 )15 | X-RAY DIFFRACTION | 15 | CHAIN B AND (RESID 1004 THROUGH 1015 )16 | X-RAY DIFFRACTION | 16 | CHAIN B | | | | | | | | | | | | | | | |
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