ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0267精密化 | HKL-2000 | | データ削減 | SCALEPACK | | 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: 分子置換 開始モデル: 3ixf 解像度: 1.795→37.122 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.936 / SU B: 6.318 / SU ML: 0.1 / 交差検証法: FREE R-VALUE / ESU R: 0.157 / ESU R Free: 0.146 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2233 | 1217 | 5.01 % |
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Rwork | 0.1713 | 23075 | - |
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all | 0.174 | - | - |
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obs | - | 24292 | 94.224 % |
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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 BULK SOLVENT |
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原子変位パラメータ | Biso mean: 20.37 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.311 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.085 Å2 | -0 Å2 |
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3- | - | - | -1.396 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.795→37.122 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2137 | 0 | 144 | 128 | 2409 |
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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_d0.013 | 0.013 | 2816 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.018 | 2536 | X-RAY DIFFRACTION | r_angle_refined_deg1.929 | 1.698 | 3892 | X-RAY DIFFRACTION | r_angle_other_deg1.574 | 1.622 | 5902 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.968 | 5 | 383 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg36.33 | 23.289 | 149 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg18.251 | 15 | 497 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg19.104 | 15 | 16 | X-RAY DIFFRACTION | r_chiral_restr0.102 | 0.2 | 339 | X-RAY DIFFRACTION | r_gen_planes_refined0.011 | 0.02 | 3487 | X-RAY DIFFRACTION | r_gen_planes_other0.005 | 0.02 | 725 | X-RAY DIFFRACTION | r_nbd_refined0.252 | 0.2 | 801 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.194 | 0.2 | 2391 | X-RAY DIFFRACTION | r_nbtor_refined0.185 | 0.2 | 1388 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.085 | 0.2 | 1114 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.176 | 0.2 | 144 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_other0.047 | 0.2 | 3 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.241 | 0.2 | 29 | X-RAY DIFFRACTION | r_nbd_other0.219 | 0.2 | 73 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.151 | 0.2 | 24 | X-RAY DIFFRACTION | r_mcbond_it1.138 | 1.675 | 1335 | X-RAY DIFFRACTION | r_mcbond_other1.138 | 1.674 | 1334 | X-RAY DIFFRACTION | r_mcangle_it1.761 | 2.51 | 1737 | X-RAY DIFFRACTION | r_mcangle_other1.761 | 2.512 | 1738 | X-RAY DIFFRACTION | r_scbond_it1.942 | 1.969 | 1481 | X-RAY DIFFRACTION | r_scbond_other1.937 | 1.964 | 1471 | X-RAY DIFFRACTION | r_scangle_it2.911 | 2.878 | 2133 | X-RAY DIFFRACTION | r_scangle_other2.911 | 2.874 | 2121 | X-RAY DIFFRACTION | r_lrange_it4.652 | 21.244 | 3592 | X-RAY DIFFRACTION | r_lrange_other4.612 | 21.137 | 3575 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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1.795-1.842 | 0.251 | 72 | 0.234 | 1670 | X-RAY DIFFRACTION | 93.9084 | 1.842-1.892 | 0.262 | 111 | 0.214 | 1666 | X-RAY DIFFRACTION | 97.0508 | 1.892-1.947 | 0.265 | 94 | 0.201 | 1633 | X-RAY DIFFRACTION | 96.8049 | 1.947-2.007 | 0.219 | 76 | 0.198 | 1525 | X-RAY DIFFRACTION | 92.8654 | 2.007-2.072 | 0.236 | 71 | 0.168 | 1509 | X-RAY DIFFRACTION | 94.2159 | 2.072-2.145 | 0.248 | 90 | 0.173 | 1488 | X-RAY DIFFRACTION | 96.9883 | 2.145-2.226 | 0.2 | 60 | 0.158 | 1446 | X-RAY DIFFRACTION | 96.4766 | 2.226-2.316 | 0.267 | 65 | 0.168 | 1396 | X-RAY DIFFRACTION | 96.372 | 2.316-2.419 | 0.193 | 67 | 0.149 | 1324 | X-RAY DIFFRACTION | 95.931 | 2.419-2.537 | 0.187 | 58 | 0.147 | 1276 | X-RAY DIFFRACTION | 95.2857 | 2.537-2.673 | 0.214 | 63 | 0.155 | 1196 | X-RAY DIFFRACTION | 94.0957 | 2.673-2.835 | 0.242 | 56 | 0.149 | 1117 | X-RAY DIFFRACTION | 93.1692 | 2.835-3.03 | 0.242 | 58 | 0.162 | 1052 | X-RAY DIFFRACTION | 92.887 | 3.03-3.272 | 0.215 | 50 | 0.162 | 964 | X-RAY DIFFRACTION | 91.6817 | 3.272-3.582 | 0.19 | 38 | 0.154 | 911 | X-RAY DIFFRACTION | 92.1359 | 3.582-4.002 | 0.187 | 50 | 0.159 | 807 | X-RAY DIFFRACTION | 90.4963 | 4.002-4.616 | 0.175 | 36 | 0.154 | 725 | X-RAY DIFFRACTION | 92.1308 | 4.616-5.64 | 0.262 | 46 | 0.202 | 621 | X-RAY DIFFRACTION | 91.3699 | 5.64-7.921 | 0.218 | 32 | 0.22 | 473 | X-RAY DIFFRACTION | 89.0653 | 7.921-37.122 | 0.285 | 24 | 0.221 | 275 | X-RAY DIFFRACTION | 83.9888 |
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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 | 0.3049 | -0.2724 | -0.1717 | 1.2514 | -0.5366 | 0.569 | -0.0298 | 0.0076 | -0.0133 | 0.1355 | -0.0166 | -0.0446 | -0.0585 | 0.003 | 0.0464 | 0.0399 | -0.0154 | -0.0068 | 0.0076 | 0.0013 | 0.0039 | 5.6575 | 2.3272 | -21.294 | 2 | 0.2903 | 0.158 | -0.0187 | 0.5994 | -0.2422 | 0.878 | -0.0227 | -0.0103 | 0.0145 | -0.0327 | 0.0464 | 0.0066 | 0.0466 | -0.0397 | -0.0237 | 0.0242 | -0.0102 | -0.0018 | 0.015 | 0.0039 | 0.0045 | -21.3248 | 4.7503 | -19.3236 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | ALLA1 - 137 | 2 | X-RAY DIFFRACTION | 2 | ALLB1 - 137 | | | | |
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