ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | | 精密化 | PDB_EXTRACT | 3.15 | データ抽出 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | PHASER | | 位相決定 |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.248→40.748 Å / SU ML: 0.11 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 15.66 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1663 | 10419 | 7.39 % |
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Rwork | 0.1481 | 130597 | - |
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obs | 0.1495 | 141016 | 98.46 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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原子変位パラメータ | Biso max: 69.04 Å2 / Biso mean: 17.2382 Å2 / Biso min: 7.22 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.248→40.748 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1981 | 0 | 20 | 227 | 2228 |
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Biso mean | - | - | 22.82 | 26.75 | - |
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残基数 | - | - | - | - | 254 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_bond_d0.008 | 2042 | X-RAY DIFFRACTION | f_angle_d1.217 | 2790 | X-RAY DIFFRACTION | f_chiral_restr0.069 | 307 | X-RAY DIFFRACTION | f_plane_restr0.007 | 368 | X-RAY DIFFRACTION | f_dihedral_angle_d11.165 | 729 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.2476-1.2617 | 0.2595 | 312 | 0.2579 | 3892 | 4204 | 89 | 1.2617-1.2766 | 0.2873 | 344 | 0.2466 | 4267 | 4611 | 96 | 1.2766-1.2921 | 0.2568 | 344 | 0.2382 | 4333 | 4677 | 98 | 1.2921-1.3085 | 0.2506 | 337 | 0.2352 | 4227 | 4564 | 97 | 1.3085-1.3257 | 0.251 | 348 | 0.2159 | 4294 | 4642 | 98 | 1.3257-1.3439 | 0.2224 | 345 | 0.2135 | 4365 | 4710 | 97 | 1.3439-1.3631 | 0.2445 | 350 | 0.2046 | 4331 | 4681 | 97 | 1.3631-1.3834 | 0.1929 | 345 | 0.1875 | 4300 | 4645 | 98 | 1.3834-1.405 | 0.1771 | 344 | 0.1813 | 4347 | 4691 | 97 | 1.405-1.4281 | 0.1976 | 350 | 0.1834 | 4351 | 4701 | 99 | 1.4281-1.4527 | 0.1917 | 340 | 0.1633 | 4283 | 4623 | 98 | 1.4527-1.4791 | 0.1625 | 359 | 0.1568 | 4378 | 4737 | 99 | 1.4791-1.5076 | 0.1673 | 346 | 0.1543 | 4354 | 4700 | 98 | 1.5076-1.5384 | 0.172 | 350 | 0.1447 | 4383 | 4733 | 98 | 1.5384-1.5718 | 0.1668 | 348 | 0.1426 | 4359 | 4707 | 99 | 1.5718-1.6084 | 0.1548 | 352 | 0.1409 | 4365 | 4717 | 99 | 1.6084-1.6486 | 0.1583 | 353 | 0.1339 | 4377 | 4730 | 99 | 1.6486-1.6932 | 0.1667 | 346 | 0.1362 | 4389 | 4735 | 99 | 1.6932-1.743 | 0.1537 | 352 | 0.1407 | 4410 | 4762 | 99 | 1.743-1.7992 | 0.1499 | 341 | 0.1375 | 4400 | 4741 | 99 | 1.7992-1.8636 | 0.1553 | 352 | 0.1433 | 4429 | 4781 | 100 | 1.8636-1.9382 | 0.141 | 351 | 0.1331 | 4408 | 4759 | 100 | 1.9382-2.0264 | 0.1541 | 343 | 0.1317 | 4421 | 4764 | 100 | 2.0264-2.1332 | 0.1367 | 351 | 0.1318 | 4430 | 4781 | 100 | 2.1332-2.2668 | 0.1609 | 352 | 0.1305 | 4402 | 4754 | 100 | 2.2668-2.4418 | 0.1482 | 352 | 0.1316 | 4395 | 4747 | 100 | 2.4418-2.6875 | 0.164 | 352 | 0.1411 | 4442 | 4794 | 100 | 2.6875-3.0763 | 0.1609 | 345 | 0.1495 | 4417 | 4762 | 100 | 3.0763-3.8754 | 0.1666 | 361 | 0.1416 | 4429 | 4790 | 100 | 3.8754-40.7694 | 0.16 | 354 | 0.1405 | 4419 | 4773 | 100 |
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精密化 TLS | 手法: 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 | 1.17 | -0.5596 | 1.3093 | 1.4351 | -2.2481 | 6.6191 | 0.0314 | 0.0059 | -0.1486 | -0.1788 | -0.1369 | -0.0484 | 0.3201 | 0.0214 | 0.0278 | 0.1107 | -0.0022 | 0.0269 | 0.0931 | -0.0116 | 0.1355 | 31.3662 | 29.3212 | 62.8118 | 2 | 2.2545 | 0.778 | -0.4261 | 3.9095 | -0.6954 | 5.1724 | 0.034 | 0.0069 | -0.2238 | -0.0739 | 0.0043 | 0.1165 | 0.4827 | -0.1592 | -0.0215 | 0.0985 | -0.0124 | -0.0232 | 0.0896 | 0.0073 | 0.1136 | 26.027 | 26.4339 | 61.0555 | 3 | 1.4997 | 0.2211 | 0.7059 | 2.6498 | -0.2801 | 1.747 | 0.0241 | 0.0682 | -0.036 | -0.252 | -0.0021 | 0.0178 | 0.0108 | 0.0098 | -0.0296 | 0.0889 | 0.0089 | 0.008 | 0.0954 | -0.0001 | 0.0718 | 23.7892 | 41.4998 | 54.9569 | 4 | 3.5844 | 1.1841 | 2.3975 | 1.766 | 0.4441 | 2.8387 | -0.0351 | -0.0347 | 0.0521 | -0.0996 | 0.0185 | 0.0478 | -0.0816 | -0.1259 | 0.0148 | 0.0788 | 0.0146 | 0.0173 | 0.0825 | 0.0085 | 0.0639 | 22.5054 | 48.0538 | 59.9413 | 5 | 3.9042 | 4.1337 | 2.9087 | 4.8271 | 2.6971 | 3.3029 | -0.1324 | -0.2222 | 0.4403 | 0.1028 | -0.0232 | 0.1999 | -0.1433 | -0.0737 | 0.1728 | 0.125 | 0.0203 | -0.0079 | 0.1057 | -0.026 | 0.1584 | 24.702 | 54.9869 | 69.9252 | 6 | 4.0223 | 0.4533 | 1.3045 | 0.9665 | 0.0803 | 1.2343 | 0.0766 | -0.0128 | 0.0031 | 0.0312 | -0.0386 | -0.002 | -0.0082 | -0.0938 | -0.0308 | 0.0918 | -0.0001 | 0.0006 | 0.1032 | 0.0104 | 0.0894 | 26.1399 | 44.9506 | 67.9805 | 7 | 1.2826 | -0.5789 | -0.0559 | 1.2689 | -0.064 | 1.3877 | 0.054 | -0.0611 | 0.1293 | -0.0063 | -0.0832 | -0.1412 | -0.0269 | 0.0884 | 0.0239 | 0.0744 | -0.0185 | -0.0087 | 0.0991 | 0.0155 | 0.1069 | 39.5601 | 42.0912 | 70.5325 | 8 | 1.3881 | -0.6761 | -0.6457 | 1.3188 | 1.4024 | 2.9389 | 0.0149 | -0.0953 | 0.0678 | 0.0511 | -0.0036 | -0.1221 | -0.0356 | 0.1417 | -0.0029 | 0.1083 | -0.0163 | 0.0019 | 0.0889 | 0.0221 | 0.1159 | 40.1814 | 38.9077 | 75.2984 | 9 | 2.508 | -1.2614 | -0.2478 | 3.796 | 0.0799 | 1.5763 | 0.0803 | 0.0524 | -0.0684 | -0.0448 | -0.0827 | -0.1206 | 0.1834 | 0.1312 | 0.0535 | 0.0745 | 0.0241 | -0.0045 | 0.0829 | 0.0222 | 0.09 | 43.9671 | 24.7603 | 68.0895 | 10 | 1.0987 | -0.0558 | -0.2686 | 1.9302 | -0.2195 | 3.4154 | 0.0264 | 0.0355 | -0.0472 | -0.1205 | -0.0753 | -0.0401 | 0.2229 | 0.116 | 0.06 | 0.0792 | 0.0236 | -0.0006 | 0.085 | 0.0151 | 0.089 | 37.386 | 28.8921 | 62.5383 |
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精密化 TLSグループ | 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 19 through 73 )A0 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 74 through 92 )A0 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 93 through 135 )A0 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 136 through 173 )A0 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 174 through 189 )A0 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 190 through 208 )A0 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 209 through 230 )A0 | 8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 231 through 253 )A0 | 9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 254 through 272 )A0 | 10 | X-RAY DIFFRACTION | 10 | chain 'A' and (resid 273 through 304 )A0 | | | | | | | | | | | | | | | | | | | | |
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