ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.1.24精密化 | HKL-2000 | | データ削減 | SCALEPACK | | データスケーリング | MOLREP | | 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: 3.11→25 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.935 / SU B: 24.117 / SU ML: 0.408 / TLS residual ADP flag: UNVERIFIED / 交差検証法: THROUGHOUT / ESU R Free: 0.691 / 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 | 0.3796 | 128 | 10.1 % | RANDOM |
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Rwork | 0.28185 | - | - | - |
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obs | 0.29132 | 1139 | 98.29 % | - |
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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: 1.4 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: 54.625 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 8.73 Å2 | 4.37 Å2 | 0 Å2 |
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2- | - | 8.73 Å2 | 0 Å2 |
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3- | - | - | -13.1 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 3.11→25 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 0 | 360 | 0 | 0 | 360 |
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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_d0.009 | 0.021 | 402 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.835 | 3 | 615 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_2_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_3_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_4_deg | | | X-RAY DIFFRACTION | r_chiral_restr0.076 | 0.2 | 54 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 189 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.208 | 0.2 | 136 | 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_refined0.236 | 0.2 | 30 | 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_it0.814 | 3 | 402 | X-RAY DIFFRACTION | r_scangle_it1.331 | 4.5 | 615 | 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: 3.108→3.187 Å / Total num. of bins used: 20 / | Rfactor | 反射数 |
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Rfree | 0.806 | 8 |
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Rwork | 0.257 | 81 |
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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 | 5.8675 | -0.6194 | -0.0714 | 3.2215 | -0.7551 | 8.4373 | 0.0346 | 0.1167 | -0.0669 | 0.0818 | -0.0716 | -0.1335 | -0.0332 | -0.1023 | 0.037 | 0.0571 | 0.0188 | -0.0077 | 0.0525 | -0.0153 | 0.1161 | 6.7759 | 12.6089 | -9.8139 | 2 | 1.1146 | -2.2878 | -2.7804 | 4.8701 | -2.5915 | 3.9477 | -0.049 | -0.0717 | -0.3195 | -0.0532 | 0.3046 | 0.009 | 0.5893 | 0.096 | -0.2556 | 0.0537 | 0.0398 | 0.0721 | 0.1319 | 0.0041 | 0.1205 | -13.8775 | -2.9099 | 87.3797 |
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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 | A - C | A - B | 1 - 12 | 1 - 6 | 2 | X-RAY DIFFRACTION | 2 | BC1 - 6 | 1 - 6 | | |
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