ソフトウェア | 名称 | バージョン | 分類 |
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HKL-2000 | | データ収集 | SHARP | | 位相決定 | REFMAC | 5.6.0117精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 3.81→20 Å / Cor.coef. Fo:Fc: 0.911 / Cor.coef. Fo:Fc free: 0.866 / SU B: 130.775 / SU ML: 0.779 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 3.495 / ESU R Free: 0.721 / 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 | 0.37553 | 933 | 5.1 % | RANDOM |
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Rwork | 0.31081 | - | - | - |
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all | 0.3 | 20000 | - | - |
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obs | 0.31387 | 17371 | 98.28 % | - |
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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: 159.779 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 6.25 Å2 | 3.13 Å2 | 0 Å2 |
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2- | - | 6.25 Å2 | 0 Å2 |
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3- | - | - | -9.38 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 3.81→20 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4215 | 0 | 1 | 0 | 4216 |
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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_d0.018 | 0.02 | 4334 | X-RAY DIFFRACTION | r_bond_other_d0 | 0.02 | 2864 | X-RAY DIFFRACTION | r_angle_refined_deg2.341 | 1.953 | 5902 | X-RAY DIFFRACTION | r_angle_other_deg4.691 | 3 | 6946 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg15.504 | 5 | 548 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg35.234 | 21.788 | 151 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg26.589 | 15 | 658 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg19.025 | 15 | 20 | X-RAY DIFFRACTION | r_chiral_restr0.131 | 0.2 | 670 | X-RAY DIFFRACTION | r_gen_planes_refined0.011 | 0.021 | 4802 | X-RAY DIFFRACTION | r_gen_planes_other0.008 | 0.02 | 998 | X-RAY DIFFRACTION | r_nbd_refined | | | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined | | | 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_refined | | | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined | | | 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_it | | | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it | | | X-RAY DIFFRACTION | r_scbond_it | | | X-RAY DIFFRACTION | r_scangle_it | | | 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: 3.81→3.905 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.524 | 51 | - |
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Rwork | 0.531 | 1036 | - |
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obs | - | - | 90.89 % |
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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 | 1.6969 | 0.1047 | 0.9214 | 0.389 | 0.5474 | 1.8143 | 0.0112 | 0.3252 | -0.1169 | -0.0842 | 0.0342 | 0.0562 | -0.1717 | 0.2639 | -0.0454 | 0.0467 | -0.0942 | -0.0226 | 0.4717 | 0.0045 | 0.1076 | 7.4607 | -49.3186 | 26.949 | 2 | 2.8624 | -2.6776 | 0.1676 | 4.2634 | -2.0801 | 3.3189 | -0.171 | -0.4113 | -0.1034 | -0.0417 | 0.181 | 0.0387 | 0.1036 | 0.656 | -0.01 | 0.0445 | 0.0143 | -0.0053 | 0.3531 | -0.0186 | 0.1667 | -32.1204 | -59.9972 | 8.6444 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | A5 - 463 | 2 | X-RAY DIFFRACTION | 2 | B1 - 91 | | |
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