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-3000 | | データ削減 | HKL-3000 | | データスケーリング | HKL-3000 | | 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: 2.39→24.96 Å / Cor.coef. Fo:Fc: 0.944 / Cor.coef. Fo:Fc free: 0.924 / SU B: 13.335 / SU ML: 0.149 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.242 / ESU R Free: 0.199 / 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 | 0.23296 | 958 | 5.1 % | RANDOM |
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Rwork | 0.20287 | - | - | - |
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all | 0.20438 | 18641 | - | - |
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obs | 0.20438 | 18641 | 97.66 % | - |
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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: 67.031 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -3.11 Å2 | -1.55 Å2 | 0 Å2 |
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2- | - | -3.11 Å2 | 0 Å2 |
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3- | - | - | 4.66 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.39→24.96 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2061 | 0 | 0 | 48 | 2109 |
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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_d0.014 | 0.022 | 2113 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.456 | 1.975 | 2845 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.941 | 5 | 278 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg37.643 | 24.731 | 93 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg17.867 | 15 | 397 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg21.331 | 15 | 18 | X-RAY DIFFRACTION | r_chiral_restr0.091 | 0.2 | 338 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 1551 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.205 | 0.2 | 928 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.288 | 0.2 | 1468 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.14 | 0.2 | 68 | 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_refined0.218 | 0.2 | 32 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.091 | 0.2 | 6 | 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_it0.997 | 1.5 | 1431 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.279 | 2 | 2164 | X-RAY DIFFRACTION | r_scbond_it2.532 | 3 | 771 | X-RAY DIFFRACTION | r_scangle_it3.585 | 4.5 | 681 | 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: 2.39→2.46 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.32 | 76 | - |
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Rwork | 0.227 | 1301 | - |
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obs | - | 1377 | 97.25 % |
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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 | 15.6828 | 8.3968 | 9.3425 | 6.5279 | 4.9638 | 7.5962 | -0.3701 | 0.7253 | 0.0253 | -0.4337 | 0.4709 | -0.2657 | -0.3444 | 0.3888 | -0.1008 | -0.2319 | 0.0229 | 0.025 | -0.2717 | -0.1317 | -0.275 | -19.7589 | 79.7965 | -9.32 | 2 | 8.9255 | -0.4295 | 3.9266 | 4.2447 | -0.8832 | 6.6286 | 0.2969 | -0.7379 | -0.5806 | 0.154 | -0.0719 | 0.0788 | 0.3412 | -0.2833 | -0.225 | -0.1382 | -0.0235 | -0.1348 | -0.1833 | 0.001 | -0.1029 | -9.8213 | 71.0232 | 10.0792 | 3 | 13.6955 | -8.9703 | 10.4495 | 12.0296 | -8.7925 | 12.4003 | -0.5812 | -0.6888 | 1.1484 | 0.5483 | 0.2954 | -1.0346 | -0.4857 | -0.5537 | 0.2858 | -0.2039 | -0.0335 | -0.0636 | -0.2561 | -0.2352 | -0.1177 | -12.5109 | 88.0255 | 6.5451 | 4 | 5.7977 | 7.8861 | 0.5649 | 44.7697 | -1.29 | 2.8861 | 0.3888 | -0.3753 | 0.3255 | 0.7546 | -0.4489 | 0.5771 | -0.0397 | -0.3332 | 0.0601 | -0.1978 | -0.0285 | -0.0152 | -0.1406 | -0.109 | -0.3626 | -31.4939 | 82.5808 | -1.918 | 5 | 2.7247 | -0.4558 | -0.8389 | 17.2081 | 7.8149 | 6.3158 | 0.0967 | -0.3768 | -0.1342 | 1.0731 | -0.0239 | 0.2068 | 0.2024 | -0.0079 | -0.0728 | -0.2031 | 0.0053 | -0.1386 | -0.1364 | -0.0151 | -0.132 | -22.306 | 74.906 | -3.0375 | 6 | 8.6601 | -2.2404 | -1.3006 | 6.8614 | 1.3108 | 5.8305 | 0.2509 | 0.0955 | 0.8797 | -0.5472 | -0.043 | -0.9946 | -0.8778 | 1.1376 | -0.2079 | 0.1535 | -0.0514 | 0.0854 | -0.0032 | -0.1815 | 0.2156 | -9.8937 | 70.2933 | -23.6312 | 7 | 14.3043 | -4.0119 | -11.1378 | 3.832 | 4.0853 | 12.266 | -0.0685 | 0.4364 | -0.9724 | -0.0901 | -0.1634 | 0.0894 | 0.2214 | -0.3434 | 0.2319 | -0.2198 | -0.0339 | -0.1069 | -0.2229 | -0.1536 | -0.0104 | -25.6033 | 63.6127 | -18.9127 | 8 | 24.6695 | 21.9086 | -3.3749 | 28.2581 | -3.1312 | 2.5459 | 0.0267 | 0.2377 | 0.7232 | -0.5131 | 0.1363 | 0.9275 | -0.3241 | -0.2791 | -0.1629 | -0.1565 | 0.0358 | -0.0543 | -0.2024 | -0.1067 | -0.3769 | -31.4228 | 83.2606 | -10.2367 |
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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 | AA7 - 41 | 10 - 44 | 2 | X-RAY DIFFRACTION | 2 | AA42 - 107 | 45 - 110 | 3 | X-RAY DIFFRACTION | 3 | AA108 - 130 | 111 - 133 | 4 | X-RAY DIFFRACTION | 4 | AA131 - 150 | 134 - 153 | 5 | X-RAY DIFFRACTION | 5 | BB7 - 41 | 10 - 44 | 6 | X-RAY DIFFRACTION | 6 | BB42 - 107 | 45 - 110 | 7 | X-RAY DIFFRACTION | 7 | BB108 - 130 | 111 - 133 | 8 | X-RAY DIFFRACTION | 8 | BB131 - 150 | 134 - 153 | | | | | | | | | | | | | | | | |
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