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 | SBC-Collect | | データ収集 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | HKL-3000 | | 位相決定 | SHELX | | 位相決定 | MLPHARE | | 位相決定 | 直接法 | | 位相決定 | RESOLVE | | 位相決定 | ARP/wARP | | モデル構築 | O | | モデル構築 | Coot | | モデル構築 | |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 2.3→39.77 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.929 / SU B: 13.913 / SU ML: 0.174 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.329 / ESU R Free: 0.239 立体化学のターゲット値: MAXIMUM LIKELIHOOD WITH PHASES 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.23623 | 534 | 4.7 % | RANDOM |
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Rwork | 0.17374 | - | - | - |
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obs | 0.17665 | 10719 | 93.96 % | - |
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all | - | 10719 | - | - |
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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: 43.975 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 2.23 Å2 | 0 Å2 | 1.9 Å2 |
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2- | - | -2.11 Å2 | 0 Å2 |
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3- | - | - | 0.97 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.3→39.77 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1746 | 0 | 64 | 106 | 1916 |
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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_d0.016 | 0.022 | 1826 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.48 | 2.002 | 2448 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.031 | 5 | 215 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg33.397 | 22.5 | 88 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg17.872 | 15 | 320 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg18.392 | 15 | 24 | X-RAY DIFFRACTION | r_chiral_restr0.107 | 0.2 | 254 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 1355 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.21 | 0.2 | 792 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.305 | 0.2 | 1222 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.175 | 0.2 | 86 | 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_refined0.179 | 0.2 | 40 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.365 | 0.2 | 3 | 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_it1.73 | 1.5 | 1126 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.677 | 2 | 1727 | X-RAY DIFFRACTION | r_scbond_it3.118 | 3 | 786 | X-RAY DIFFRACTION | r_scangle_it4.469 | 4.5 | 721 | 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: 2.301→2.361 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.266 | 29 | - |
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Rwork | 0.199 | 532 | - |
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obs | - | - | 64.71 % |
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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 | 2.4577 | -0.3647 | 1.6115 | 5.3183 | -5.2471 | 14.9652 | 0.218 | 0.083 | 0.3001 | 0.2481 | 0.2269 | -0.0543 | -0.6935 | 0.3455 | -0.4449 | -0.0126 | -0.0226 | 0.2006 | -0.0434 | -0.0522 | 0.1282 | 25.0311 | 56.7685 | 14.3481 | 2 | 3.3748 | 2.6864 | -1.0215 | 4.269 | -0.097 | 5.7621 | 0.0414 | -0.3986 | -0.3248 | 0.5065 | -0.1541 | -0.495 | 0.0371 | 0.589 | 0.1127 | 0.1207 | 0.0133 | -0.0093 | 0.1143 | 0.057 | 0.1224 | 37.5542 | 55.6868 | 27.7475 | 3 | 5.6836 | -4.2438 | 6.1087 | 5.8679 | -6.5321 | 8.1106 | -0.1253 | 0.966 | -0.1222 | -0.4826 | -0.1881 | -0.3908 | 0.4256 | 0.6019 | 0.3134 | 0.2205 | -0.046 | 0.2061 | 0.1352 | -0.0731 | 0.1279 | 24.9766 | 53.2624 | 4.8377 | 4 | 3.336 | -2.7971 | 1.973 | 7.5371 | 0.4384 | 2.0104 | -0.1237 | -0.1019 | -0.251 | 0.3323 | 0.2896 | 0.2939 | -0.45 | -0.0249 | -0.1659 | -0.1178 | -0.0953 | 0.1296 | -0.1191 | -0.0412 | -0.1493 | 18.8712 | 57.9885 | 14.7803 | 5 | 4.6601 | -0.6602 | -4.8965 | 2.8246 | 2.91 | 10.242 | -0.202 | -0.0086 | 0.4072 | -0.248 | 0.2649 | 0.4034 | -0.5473 | -0.0538 | -0.0629 | -0.0024 | -0.0195 | 0.0168 | -0.0452 | 0.0481 | -0.0328 | 7.6804 | 68.4291 | 10.731 | 6 | 6.1394 | -2.9981 | 3.0397 | 5.3757 | -2.644 | 4.5926 | -0.0257 | 0.0029 | -0.4668 | -0.3828 | 0.1479 | 0.0706 | 0.5018 | -0.3448 | -0.1222 | 0.0151 | -0.111 | 0.1669 | -0.185 | -0.0521 | -0.0371 | 16.8323 | 49.3552 | 13.4851 |
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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 | AA4 - 20 | 6 - 22 | 2 | X-RAY DIFFRACTION | 2 | AA21 - 91 | 23 - 93 | 3 | X-RAY DIFFRACTION | 3 | AA92 - 119 | 94 - 121 | 4 | X-RAY DIFFRACTION | 4 | BB5 - 28 | 7 - 30 | 5 | X-RAY DIFFRACTION | 5 | BB29 - 72 | 31 - 74 | 6 | X-RAY DIFFRACTION | 6 | BB79 - 119 | 81 - 121 | | | | | | | | | | | | |
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