Software | Name | Version | Classification |
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XSCALE | | data scaling Coot | | model buildingPHENIX | | refinementPDB_EXTRACT | 3.22 | data extractionXDS | | data scalingPHENIX | | phasingXDS | | data reduction | | | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 4k2a Resolution: 1.75→50 Å / SU ML: 0.19 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 18.71
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.1878 | 1970 | 1.64 % |
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Rwork | 0.1659 | - | - |
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obs | 0.1662 | 120149 | 99.97 % |
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å |
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Displacement parameters | Biso max: 76.62 Å2 / Biso mean: 24.1322 Å2 / Biso min: 8.67 Å2 |
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Refinement step | Cycle: final / Resolution: 1.75→50 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 8469 | 0 | 18 | 1388 | 9875 |
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Biso mean | - | - | 35.35 | 36.57 | - |
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Num. residues | - | - | - | - | 1080 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.006 | 8968 | X-RAY DIFFRACTION | f_angle_d0.876 | 12308 | X-RAY DIFFRACTION | f_chiral_restr0.057 | 1310 | X-RAY DIFFRACTION | f_plane_restr0.006 | 1641 | X-RAY DIFFRACTION | f_dihedral_angle_d14.826 | 5307 | | | | | |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / % reflection obs: 100 % Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork |
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1.75-1.7937 | 0.2811 | 150 | 0.2559 | 8414 | 1.7937-1.8422 | 0.2543 | 157 | 0.2276 | 8404 | 1.8422-1.8964 | 0.2133 | 149 | 0.2037 | 8420 | 1.8964-1.9576 | 0.2282 | 132 | 0.1976 | 8423 | 1.9576-2.0276 | 0.2073 | 133 | 0.1987 | 8419 | 2.0276-2.1088 | 0.2104 | 169 | 0.1883 | 8423 | 2.1088-2.2047 | 0.2148 | 126 | 0.1813 | 8426 | 2.2047-2.321 | 0.2019 | 142 | 0.1731 | 8449 | 2.321-2.4664 | 0.2002 | 132 | 0.1744 | 8439 | 2.4664-2.6568 | 0.1863 | 130 | 0.1712 | 8421 | 2.6568-2.9241 | 0.1989 | 139 | 0.165 | 8456 | 2.9241-3.3471 | 0.1719 | 130 | 0.1531 | 8478 | 3.3471-4.2164 | 0.1603 | 153 | 0.1361 | 8461 | 4.2164-50 | 0.1508 | 128 | 0.1408 | 8546 |
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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 | 4.6522 | 0.1209 | -0.0869 | 4.384 | -0.4612 | 5.4546 | 0.0932 | 0.1588 | 0.233 | -0.2541 | -0.0249 | 0.2409 | -0.1528 | -0.2797 | -0.1005 | 0.1122 | -0.0149 | -0.0092 | 0.1433 | -0.0282 | 0.1411 | 87.7158 | -8.3582 | -45.349 | 2 | 2.0228 | 0.3793 | 0.5857 | 1.7723 | -0.0277 | 1.6634 | 0.0039 | -0.14 | 0.0633 | 0.0699 | -0.0486 | 0.0318 | 0.0311 | -0.0579 | 0.0358 | 0.1056 | 0.005 | 0.0224 | 0.116 | 0.0003 | 0.0779 | 97.6159 | -7.0435 | -38.354 | 3 | 5.2309 | -1.7823 | 3.7088 | 2.2663 | -1.0898 | 4.1974 | -0.2995 | -0.0502 | 0.1299 | 0.5206 | 0.0153 | 0.4026 | -0.5506 | -0.447 | 0.2483 | 0.4039 | 0.0876 | 0.0112 | 0.3148 | -0.0003 | 0.36 | 88.332 | 17.8114 | -34.8069 | 4 | 2.3445 | -0.4826 | 0.6113 | 2.0273 | -0.3594 | 1.2624 | -0.0225 | 0.3907 | 0.2902 | -0.2843 | -0.0371 | 0.2354 | -0.1579 | -0.0748 | 0.0797 | 0.2411 | 0.0315 | -0.0508 | 0.1652 | 0.0313 | 0.2231 | 92.799 | 11.5657 | -48.7372 | 5 | 2.1886 | -0.4457 | 0.5159 | 1.5778 | -0.0865 | 1.0321 | -0.0234 | -0.2614 | 0.1389 | 0.2074 | -0.0473 | 0.0851 | -0.1274 | -0.0519 | 0.0444 | 0.1853 | -0.0007 | -0.0039 | 0.1687 | -0.0389 | 0.1274 | 102.3137 | 3.2843 | -31.8967 | 6 | 3.7769 | 0.6169 | 2.3154 | 2.7937 | -0.1677 | 6.9643 | -0.014 | 0.0118 | 0.0478 | 0.019 | -0.0395 | -0.2167 | -0.059 | 0.3848 | 0.022 | 0.0816 | -0.0207 | 0.0337 | 0.1515 | 0.0052 | 0.1049 | 111.3368 | -0.127 | -44.2373 | 7 | 4.7501 | -0.5128 | 0.3077 | 3.3392 | 0.9391 | 3.4615 | -0.0269 | -0.0496 | 0.0179 | 0.0004 | 0.1003 | 0.2538 | 0.2269 | -0.273 | -0.0035 | 0.1563 | 0.0051 | -0.0325 | 0.1394 | 0.028 | 0.1247 | 113.3038 | -21.8344 | -19.7688 | 8 | 2.399 | 0.0484 | 0.5678 | 1.6554 | -0.1895 | 1.8806 | -0.0983 | 0.0654 | 0.126 | -0.0623 | 0.0425 | -0.089 | -0.0824 | 0.0407 | 0.0497 | 0.132 | -0.0124 | -0.0025 | 0.1081 | 0.0206 | 0.1015 | 124.67 | -23.5545 | -16.8619 | 9 | 2.2805 | 0.5947 | 1.2494 | 3.2885 | 1.7834 | 2.5361 | -0.2687 | 0.3898 | 0.0034 | -0.4074 | 0.2191 | -0.3857 | -0.2031 | 0.2768 | 0.0616 | 0.2752 | -0.0754 | 0.034 | 0.2054 | -0.0075 | 0.2205 | 120.34 | -45.5424 | -27.8657 | 10 | 2.4707 | 1.0067 | 1.2401 | 1.6334 | 0.6155 | 2.4853 | -0.1415 | 0.1498 | 0.0602 | -0.2255 | 0.0781 | -0.0741 | 0.0677 | 0.1256 | 0.0703 | 0.1524 | 0.0298 | 0.0294 | 0.087 | 0.001 | 0.1343 | 126.1756 | -33.4246 | -20.1347 | 11 | 5.5351 | 1.5743 | -0.9656 | 2.5158 | -0.599 | 2.1684 | -0.0564 | -0.0233 | -0.3771 | 0.0311 | 0.0311 | -0.4213 | 0.2024 | 0.1641 | 0.0188 | 0.1404 | 0.0342 | -0.0267 | 0.1517 | 0.0062 | 0.1627 | 132.6929 | -34.9143 | -7.6334 | 12 | 2.7688 | 1.0201 | -1.7507 | 3.7082 | -0.2032 | 7.4268 | 0.2066 | 0.0652 | 0.5411 | 0.238 | -0.1127 | -0.2424 | -0.4413 | -0.0114 | -0.0788 | 0.1245 | -0.0268 | 0.0051 | 0.1823 | 0.0171 | 0.2749 | 101.579 | 6.0482 | 8.541 | 13 | 1.5056 | -0.2576 | -0.0691 | 2.4141 | 0.0863 | 1.2444 | 0.0277 | 0.0928 | 0.0528 | -0.0205 | -0.0089 | -0.1897 | -0.0112 | 0.1228 | -0.0035 | 0.065 | 0.002 | 0.0115 | 0.1512 | 0.0057 | 0.1293 | 97.7707 | -2.9139 | 5.5112 | 14 | 2.4662 | -0.4127 | -0.396 | 3.2867 | 0.185 | 1.7699 | 0.1555 | 0.3768 | -0.0635 | -0.278 | -0.1002 | 0.0958 | 0.0512 | 0.0287 | 0.0207 | 0.1243 | 0.0274 | 0.0158 | 0.1654 | -0.0211 | 0.1322 | 92.1153 | -11.2584 | -0.3997 | 15 | 2.4163 | -1.6825 | 0.3031 | 2.8214 | -0.0644 | 2.4768 | 0.5831 | 0.5776 | -0.3478 | -0.9703 | -0.5384 | -0.1581 | 0.1286 | 0.2282 | 0.0969 | 0.4427 | 0.1476 | 0.018 | 0.3195 | 0.0369 | 0.3688 | 86.4067 | 11.0169 | -14.8541 | 16 | 1.1174 | -0.4128 | 0.1805 | 3.6488 | -0.4191 | 0.7145 | 0.0889 | 0.2183 | 0.114 | -0.1839 | -0.072 | -0.0434 | -0.1099 | -0.0238 | -0.0041 | 0.1252 | 0.0246 | 0.0145 | 0.1876 | 0.0248 | 0.1389 | 88.0782 | 6.7605 | -4.4856 | 17 | 1.6419 | -0.3983 | -0.0815 | 3.7427 | -0.1127 | 0.9897 | 0.081 | 0.094 | -0.2098 | -0.276 | 0.0262 | 0.275 | -0.0211 | -0.0552 | -0.0743 | 0.1653 | 0.0053 | -0.0297 | 0.1815 | -0.0273 | 0.1541 | 83.307 | -13.214 | -0.3346 | 18 | 1.7104 | 1.1889 | -0.5936 | 4.6703 | 3.1954 | 4.0588 | 0.0392 | -0.036 | -0.0199 | 0.2133 | 0.0203 | 0.0451 | 0.1475 | 0.069 | -0.0778 | 0.0674 | -0.0004 | 0.0198 | 0.1359 | 0.0105 | 0.1068 | 81.9977 | -8.2827 | 9.5661 | 19 | 4.3458 | 0.1141 | -3.7535 | 4.5098 | -2.0081 | 7.3763 | 0.0381 | -0.0349 | -0.4745 | -0.0951 | -0.0558 | -0.1527 | 0.5858 | 0.0305 | 0.0217 | 0.2101 | 0.0224 | -0.0739 | 0.161 | 0.0422 | 0.2386 | 126.2422 | -45.4192 | 19.3148 | 20 | 1.3651 | -0.0182 | 0.1659 | 1.805 | 0.3062 | 1.3447 | 0.0691 | -0.1009 | -0.1768 | 0.2031 | -0.0626 | 0.0794 | 0.1443 | -0.0041 | -0.0122 | 0.1446 | -0.0183 | -0.0033 | 0.1196 | 0.0325 | 0.1097 | 116.6137 | -38.0723 | 19.4307 | 21 | 1.2944 | -0.0135 | 0.2843 | 2.159 | 0.1863 | 0.7939 | 0.0736 | -0.0221 | -0.238 | 0.0698 | -0.0664 | 0.2366 | 0.1506 | -0.0794 | 0.0117 | 0.1339 | -0.0205 | 0.0136 | 0.1497 | 0.0111 | 0.1771 | 107.7043 | -40.1248 | 14.7276 | 22 | 3.1504 | -3.1854 | -1.5985 | 3.4915 | 0.9429 | 2.5653 | 0.1085 | 0.0834 | 0.116 | -0.283 | -0.1113 | -0.0891 | -0.0676 | 0.0707 | 0.0333 | 0.1095 | 0.0007 | -0.0088 | 0.1425 | 0.0257 | 0.0829 | 113.6588 | -28.4881 | 6.0346 |
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Refinement TLS group | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid -2 through 20 ) | A-2 - 20 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 21 through 130 )A21 - 130 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 131 through 147 )A131 - 147 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 148 through 181 )A148 - 181 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 182 through 237 )A182 - 237 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 238 through 267 )A238 - 267 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid -2 through 20 ) | B-2 - 20 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 21 through 130 )B21 - 130 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 131 through 162 )B131 - 162 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 163 through 219 )B163 - 219 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 220 through 267 )B220 - 267 | 12 | X-RAY DIFFRACTION | 12 | chain 'C' and (resid -2 through 20 ) | C-2 - 20 | 13 | X-RAY DIFFRACTION | 13 | chain 'C' and (resid 21 through 108 )C21 - 108 | 14 | X-RAY DIFFRACTION | 14 | chain 'C' and (resid 109 through 130 )C109 - 130 | 15 | X-RAY DIFFRACTION | 15 | chain 'C' and (resid 131 through 147 )C131 - 147 | 16 | X-RAY DIFFRACTION | 16 | chain 'C' | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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