ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.2.0019精密化 | MOSFLM | | データ削減 | SCALA | | データスケーリング | |
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精密化 | 構造決定の手法: Rigid body refinement / 解像度: 2.5→33.3 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.945 / SU B: 17.483 / SU ML: 0.195 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.428 / ESU R Free: 0.246 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.23035 | 711 | 5 % | RANDOM |
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Rwork | 0.21992 | - | - | - |
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obs | 0.22044 | 13439 | 98.99 % | - |
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溶媒の処理 | イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso mean: 23.946 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.24 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.24 Å2 | 0 Å2 |
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3- | - | - | -0.47 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.5→33.3 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2250 | 0 | 38 | 24 | 2312 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
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X-RAY DIFFRACTION | r_bond_refined_d0.005 | 0.022 | 2382 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg0.887 | 2.005 | 3273 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg3.788 | 5 | 316 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg29.539 | 22.609 | 92 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg13.04 | 15 | 364 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg11.153 | 15 | 24 | X-RAY DIFFRACTION | r_chiral_restr0.051 | 0.2 | 385 | X-RAY DIFFRACTION | r_gen_planes_refined0.002 | 0.02 | 1807 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.15 | 0.2 | 1063 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.295 | 0.2 | 1605 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.079 | 0.2 | 105 | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_metal_ion_refined | | | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.129 | 0.2 | 60 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.131 | 0.2 | 8 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_refined | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_other | | | X-RAY DIFFRACTION | r_mcbond_it0.109 | 1.5 | 1554 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it0.198 | 2 | 2463 | X-RAY DIFFRACTION | r_scbond_it0.197 | 3 | 926 | X-RAY DIFFRACTION | r_scangle_it0.349 | 4.5 | 801 | X-RAY DIFFRACTION | r_rigid_bond_restr | | | X-RAY DIFFRACTION | r_sphericity_free | | | X-RAY DIFFRACTION | r_sphericity_bonded | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.5→2.565 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.308 | 52 | - |
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Rwork | 0.345 | 943 | - |
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obs | - | - | 96.23 % |
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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 | 4.9824 | -0.3364 | 0.309 | 3.6558 | 2.5075 | 1.7787 | -0.644 | -0.9668 | -0.5029 | 1.4692 | 0.8691 | -0.4467 | 1.9828 | 1.1575 | -0.2251 | 1.6005 | 0.4498 | 0.0622 | 0.6435 | 0.276 | 0.4904 | 24.8057 | 11.1862 | 29.7548 | 2 | 5.9402 | -2.1493 | 1.4075 | 5.1743 | -0.0742 | 6.4304 | -0.5901 | -0.665 | -0.4084 | 1.2882 | 0.1226 | 1.0455 | 1.0679 | -0.6421 | 0.4675 | 0.7725 | -0.1002 | 0.4118 | 0.3321 | 0.0774 | 0.4901 | 6.917 | 22.8112 | 28.4568 | 3 | 2.2221 | -0.1568 | -2.153 | 4.7474 | -0.1193 | 4.5012 | -0.1987 | -0.3054 | -0.0724 | 0.7723 | -0.0158 | 1.1769 | 0.1455 | -1.1 | 0.2146 | 0.4074 | -0.0576 | 0.2251 | 0.39 | -0.0494 | 0.5626 | 2.608 | 33.2881 | 22.8871 | 4 | 3.2926 | -1.2159 | -0.9488 | 5.1761 | 0.1503 | 4.1489 | -0.3462 | -0.5844 | -0.4209 | 0.9919 | 0.1991 | 0.4455 | 1.0332 | 0.1074 | 0.1471 | 0.7203 | 0.041 | 0.136 | 0.2524 | 0.0607 | 0.3133 | 15.8128 | 22.2765 | 24.5502 | 5 | 2.0131 | -0.9435 | -1.6403 | 3.1068 | 1.5643 | 5.3499 | -0.1839 | -0.3268 | -0.0713 | 0.6277 | 0.2077 | 0.107 | 0.5398 | 0.3592 | -0.0239 | 0.368 | 0.0285 | -0.0571 | 0.1949 | 0.01 | 0.3297 | 23.0109 | 24.7896 | 13.7607 | 6 | 8.8894 | 3.3876 | -4.2372 | 8.4869 | -1.6122 | 4.9149 | -0.2914 | -0.706 | -0.0133 | 1.2075 | 0.27 | -0.4877 | 0.9888 | 1.2994 | 0.0214 | 0.6252 | 0.2182 | -0.1482 | 0.3925 | 0.0282 | 0.2095 | 28.1526 | 22.4251 | 21.5605 | 7 | 0.8083 | 0.216 | -2.1261 | 0.0577 | -0.5681 | 5.5926 | -0.1929 | 0.212 | -0.4606 | 0.5269 | -0.231 | 0.5408 | 0.9608 | -0.3373 | 0.4239 | 0.8502 | -0.115 | 0.0692 | 0.6431 | 0.0397 | 0.888 | 8.1362 | 15.4587 | 11.1623 | 8 | 3.4 | -3.1275 | 3.2248 | 9.4162 | 1.1748 | 5.6809 | 0.0617 | -0.5289 | -0.2603 | 0.2897 | -0.2382 | 0.7226 | 0.1633 | -0.7732 | 0.1764 | 0.2481 | -0.0267 | -0.0065 | 0.2367 | -0.0115 | 0.4178 | 14.3845 | 26.108 | 3.0386 | 9 | 4.6886 | 0.0996 | 1.535 | 2.797 | 1.3378 | 6.494 | 0.1657 | 0.4575 | -0.2398 | -0.1608 | -0.129 | 0.3061 | -0.1832 | -0.4443 | -0.0367 | 0.2317 | 0.0409 | -0.0651 | 0.2768 | -0.0209 | 0.417 | 13.9322 | 29.2745 | -3.8754 | 10 | 8.6372 | -1.3415 | 3.5127 | 5.4573 | 0.5575 | 4.7708 | -0.1635 | -1.0575 | 0.4642 | 0.7205 | 0.1589 | -0.0193 | -0.4866 | 0.0456 | 0.0046 | 0.5151 | -0.0313 | 0.0138 | 0.1676 | -0.1145 | 0.4419 | 18.5467 | 41.8752 | 21.4916 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
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1 | X-RAY DIFFRACTION | 1 | AA15 - 45 | 15 - 45 | 2 | X-RAY DIFFRACTION | 2 | AA46 - 78 | 46 - 78 | 3 | X-RAY DIFFRACTION | 3 | AA79 - 117 | 79 - 117 | 4 | X-RAY DIFFRACTION | 4 | AA118 - 173 | 118 - 173 | 5 | X-RAY DIFFRACTION | 5 | AA189 - 245 | 189 - 245 | 6 | X-RAY DIFFRACTION | 6 | AA246 - 258 | 246 - 258 | 7 | X-RAY DIFFRACTION | 7 | AA259 - 269 | 259 - 269 | 8 | X-RAY DIFFRACTION | 8 | AA270 - 278 | 270 - 278 | 9 | X-RAY DIFFRACTION | 9 | AA279 - 317 | 279 - 317 | 10 | X-RAY DIFFRACTION | 10 | AA318 - 329 | 318 - 329 | | | | | | | | | | | | | | | | | | | | |
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