ソフトウェア | 名称 | バージョン | 分類 |
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CNS | 1.1 | 精密化 | HKL-2000 | | データ削減 | CCP4 | (SCALA)データスケーリング | SHARP | | 位相決定 | REFMAC | 5.2.0019精密化 | | |
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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→32.33 Å / Cor.coef. Fo:Fc: 0.949 / Cor.coef. Fo:Fc free: 0.934 / SU B: 11.805 / SU ML: 0.162 / TLS residual ADP flag: LIKELY RESIDUAL / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / ESU R: 0.291 / ESU R Free: 0.217 / 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 | 0.24732 | 2563 | 5 % | RANDOM |
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Rwork | 0.2072 | - | - | - |
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obs | 0.2092 | 48681 | 100 % | - |
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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: MASK |
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原子変位パラメータ | Biso mean: 41.895 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -2.96 Å2 | 0 Å2 | 1.89 Å2 |
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2- | - | -1.61 Å2 | 0 Å2 |
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3- | - | - | 5.53 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.37 Å | 0.3 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.38 Å | 0.31 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.2→32.33 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 7000 | 0 | 192 | 254 | 7446 |
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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 | 0.022 | 7314 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.149 | 2.064 | 9904 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.126 | 5 | 868 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg35.003 | 24.375 | 320 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg14.907 | 15 | 1392 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg14.449 | 15 | 52 | X-RAY DIFFRACTION | r_chiral_restr0.07 | 0.2 | 1156 | X-RAY DIFFRACTION | r_gen_planes_refined0.003 | 0.02 | 5312 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.192 | 0.2 | 3073 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.295 | 0.2 | 5025 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.124 | 0.2 | 312 | 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_refined0.162 | 0.2 | 87 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.145 | 0.2 | 19 | 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_it0.454 | 1.5 | 4505 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it0.746 | 2 | 7020 | X-RAY DIFFRACTION | r_scbond_it1.113 | 3 | 3168 | X-RAY DIFFRACTION | r_scangle_it1.773 | 4.5 | 2876 | 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: 2.2→2.257 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.295 | 189 | - |
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Rwork | 0.227 | 3470 | - |
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obs | - | - | 100 % |
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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 | 4.2045 | -1.8946 | 0.8387 | 2.4 | -1.2221 | 1.9696 | -0.1209 | -0.2311 | 0.0505 | 0.2614 | 0.1072 | 0.0228 | -0.0723 | -0.1303 | 0.0137 | -0.1505 | -0.0191 | 0.027 | -0.1744 | 0.0132 | -0.158 | 4.1551 | 37.183 | 53.0671 | 2 | 4.9672 | 1.0221 | -2.2173 | 5.3693 | -2.4246 | 4.0705 | 0.0252 | 0.1332 | 0.5608 | 0.0147 | 0.0485 | -0.0665 | -0.191 | -0.0466 | -0.0737 | -0.2066 | 0.0204 | -0.0172 | -0.148 | 0.0007 | -0.0744 | -27.6969 | 40.7296 | 46.365 | 3 | 2.9121 | -0.7601 | -0.4882 | 3.3297 | 1.6746 | 3.8576 | 0.081 | 0.5886 | -0.3749 | -0.2041 | -0.048 | -0.0879 | 0.4459 | 0.1901 | -0.033 | -0.0618 | -0.0149 | -0.0276 | 0.0352 | -0.0041 | -0.1127 | -1.4986 | 32.1386 | 30.9142 | 4 | 7.0123 | 1.5564 | -1.2603 | 6.0568 | -0.5751 | 2.2742 | -0.1649 | 0.4595 | -0.6367 | -0.6079 | 0.2107 | 0.2108 | 0.2281 | -0.1407 | -0.0458 | -0.0789 | -0.0195 | -0.0493 | -0.1551 | -0.0151 | -0.1111 | 5.7773 | 62.3031 | 33.7001 | 5 | 6.2574 | -3.188 | 1.6115 | 2.5959 | -1.4688 | 1.7888 | -0.3084 | -0.7897 | -0.5529 | 0.3195 | 0.4285 | 0.2707 | -0.0273 | -0.2386 | -0.1201 | -0.1296 | 0.0125 | 0.0481 | -0.0502 | 0.115 | -0.0392 | -7.257 | 32.8879 | 96.3359 | 6 | 6.3793 | 1.2721 | -2.656 | 5.5524 | -2.6318 | 4.9548 | -0.073 | 0.1829 | 0.5007 | -0.0099 | 0.1325 | 0.1025 | -0.2086 | -0.1679 | -0.0594 | -0.1776 | 0.0115 | -0.0717 | -0.1556 | 0.0103 | -0.1544 | -38.9593 | 35.9338 | 89.6472 | 7 | 3.2694 | -1.2327 | -0.1101 | 5.2264 | 1.8851 | 3.1044 | 0.0656 | 0.5611 | -0.7244 | -0.3273 | 0.0875 | -0.1582 | 0.3756 | 0.0706 | -0.1531 | -0.0122 | -0.0742 | 0.0103 | 0.0007 | -0.0747 | 0.0807 | -12.7149 | 26.5279 | 74.6281 | 8 | 5.4352 | 0.458 | -0.7512 | 8.8684 | 0.7861 | 2.9527 | -0.2826 | 0.4989 | -0.5185 | -0.6628 | 0.2739 | -0.0826 | 0.1109 | -0.1033 | 0.0087 | -0.0847 | -0.076 | 0.0107 | -0.1361 | -0.0595 | -0.1132 | -6.2023 | 58.3916 | 77.0165 |
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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 | AA2 - 137 | 1 - 136 | 2 | X-RAY DIFFRACTION | 2 | AA138 - 219 | 137 - 218 | 3 | X-RAY DIFFRACTION | 3 | BB1002 - 1137 | 1 - 136 | 4 | X-RAY DIFFRACTION | 4 | BB1138 - 1219 | 137 - 218 | 5 | X-RAY DIFFRACTION | 5 | CC2002 - 2137 | 1 - 136 | 6 | X-RAY DIFFRACTION | 6 | CC2138 - 2219 | 137 - 218 | 7 | X-RAY DIFFRACTION | 7 | DD3002 - 3137 | 1 - 136 | 8 | X-RAY DIFFRACTION | 8 | DD3138 - 3219 | 137 - 218 | | | | | | | | | | | | | | | | |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | protein_rep.paramprotein.topX-RAY DIFFRACTION | 2 | water.paramwater.topX-RAY DIFFRACTION | 3 | hem.paramhem.top | | | | | |
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