ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.2.0005精密化 | HKL-2000 | | データ削減 | CCP4 | (SCALA)データスケーリング | SHELXS | | 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: 2.2→49.94 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.949 / SU B: 7.618 / SU ML: 0.105 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 1 / ESU R: 0.153 / ESU R Free: 0.144 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.19804 | 6320 | 5 % | RANDOM |
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Rwork | 0.15925 | - | - | - |
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all | 0.198 | 125880 | - | - |
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obs | 0.16117 | 119560 | 99.94 % | - |
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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: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso mean: 40.211 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.28 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.97 Å2 | 0 Å2 |
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3- | - | - | 0.69 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.2→49.94 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 11034 | 0 | 108 | 1507 | 12649 |
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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_d0.017 | 0.022 | 11268 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.564 | 1.979 | 15228 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.047 | 5 | 1458 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg34.378 | 24.051 | 474 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg15.465 | 15 | 1950 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg18.639 | 15 | 90 | X-RAY DIFFRACTION | r_chiral_restr0.11 | 0.2 | 1764 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 8334 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.212 | 0.4 | 6172 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.306 | 0.5 | 7836 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.224 | 0.55 | 2006 | 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_refined0.347 | 0.4 | 150 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.352 | 0.55 | 167 | 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_it0.896 | 1.5 | 7468 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.431 | 2 | 11610 | X-RAY DIFFRACTION | r_scbond_it2.587 | 3 | 4162 | X-RAY DIFFRACTION | r_scangle_it4.11 | 4.5 | 3618 | X-RAY DIFFRACTION | r_rigid_bond_restr | | | X-RAY DIFFRACTION | r_sphericity_free | | | X-RAY DIFFRACTION | r_sphericity_bonded | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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Refine LS restraints NCS | Ens-ID: 1 / 数: 1826 / Refine-ID: X-RAY DIFFRACTION Dom-ID | Auth asym-ID | タイプ | Rms dev position (Å) | Weight position |
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1 | Amedium positional0.21 | 1 | 2 | Bmedium positional0.35 | 1 | 3 | Cmedium positional0.22 | 1 | 4 | Dmedium positional0.28 | 1 | 5 | Emedium positional0.33 | 1 | 6 | Fmedium positional0.25 | 1 | 1 | Amedium thermal2.61 | 5 | 2 | Bmedium thermal3.06 | 5 | 3 | Cmedium thermal2.75 | 5 | 4 | Dmedium thermal2.91 | 5 | 5 | Emedium thermal4.6 | 5 | 6 | Fmedium thermal1.99 | 5 | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.2→2.257 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.265 | 475 | - |
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Rwork | 0.215 | 8760 | - |
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obs | - | - | 99.83 % |
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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 | 1.8137 | -0.1281 | -0.076 | 1.1229 | -0.6959 | 1.608 | -0.0263 | -0.1729 | 0.0175 | 0.1607 | 0.0218 | 0.1573 | -0.0449 | -0.3417 | 0.0045 | -0.3502 | -0.0436 | 0.0058 | -0.1838 | -0.0035 | -0.2578 | 4.782 | 38.186 | 20.77 | 2 | 1.5928 | 0.5302 | 0.2511 | 1.4946 | -0.2302 | 0.6914 | 0.0053 | -0.0054 | 0.2062 | 0.075 | -0.006 | 0.1377 | -0.1298 | -0.0601 | 0.0007 | -0.2934 | 0.0004 | 0.0035 | -0.3994 | 0.0171 | -0.2457 | 32.389 | 62.855 | 9.124 | 3 | 1.3228 | -0.0157 | 0.9918 | 1.1284 | -0.0392 | 2.7133 | -0.0862 | -0.3568 | 0.4273 | 0.1918 | -0.0002 | 0.0281 | -0.5611 | -0.038 | 0.0865 | -0.0217 | -0.0783 | -0.0054 | -0.243 | -0.1731 | -0.0463 | 53.557 | 82.11 | 34.992 | 4 | 0.7069 | 0.5826 | -0.4213 | 1.1709 | -0.6441 | 2.3733 | 0.1741 | -0.3664 | 0.4173 | 0.3593 | -0.1165 | 0.1999 | -0.5575 | -0.1309 | -0.0576 | 0.1096 | -0.0639 | 0.0549 | 0.3535 | -0.3036 | 0.0792 | 46.907 | 76.398 | 72.605 | 5 | 1.4378 | -0.5942 | -0.5823 | 0.283 | 0.2131 | 1.2146 | 0.1436 | -0.4762 | -0.1947 | -0.0299 | 0.0255 | 0.303 | -0.1597 | -0.017 | -0.1691 | -0.0694 | -0.0395 | -0.0046 | 0.5994 | -0.0615 | 0.0827 | 19.675 | 51.244 | 84.262 | 6 | 1.2741 | 0.1345 | -0.084 | 0.599 | 0.4585 | 2.6949 | -0.0367 | -0.3639 | 0.0662 | 0.1821 | -0.0216 | 0.1237 | -0.0728 | -0.4924 | 0.0584 | -0.2059 | -0.0656 | 0.0851 | 0.3729 | 0.0722 | -0.1139 | -1.581 | 32.098 | 58.38 |
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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 | AA18 - 271 | 49 - 302 | 2 | X-RAY DIFFRACTION | 2 | BB18 - 271 | 49 - 302 | 3 | X-RAY DIFFRACTION | 3 | CC18 - 271 | 49 - 302 | 4 | X-RAY DIFFRACTION | 4 | DD18 - 271 | 49 - 302 | 5 | X-RAY DIFFRACTION | 5 | EE18 - 271 | 49 - 302 | 6 | X-RAY DIFFRACTION | 6 | FF18 - 271 | 49 - 302 | | | | | | | | | | | | |
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