ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0258精密化 | STARANISO | | データ削減 | STARANISO | | データスケーリング | PHASER | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 6ZZ5 解像度: 1.86→87.498 Å / Cor.coef. Fo:Fc: 0.933 / Cor.coef. Fo:Fc free: 0.916 / SU B: 9.756 / SU ML: 0.133 / 交差検証法: FREE R-VALUE / ESU R: 0.214 / ESU R Free: 0.18 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2471 | 2521 | 4.998 % |
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Rwork | 0.2133 | 47921 | - |
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all | 0.215 | - | - |
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obs | - | 50442 | 72.222 % |
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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 BULK SOLVENT |
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原子変位パラメータ | Biso mean: 29.312 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.76 Å2 | 0 Å2 | 0.738 Å2 |
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2- | - | 0.026 Å2 | 0 Å2 |
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3- | - | - | -0.04 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.86→87.498 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5426 | 0 | 0 | 198 | 5624 |
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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_d0.011 | 0.013 | 5566 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.017 | 5215 | X-RAY DIFFRACTION | r_angle_refined_deg1.656 | 1.624 | 7570 | X-RAY DIFFRACTION | r_angle_other_deg1.513 | 1.568 | 12095 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg3.667 | 5 | 743 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg35.989 | 23.679 | 280 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg13.231 | 15 | 959 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg14.346 | 15 | 32 | X-RAY DIFFRACTION | r_chiral_restr0.085 | 0.2 | 780 | X-RAY DIFFRACTION | r_gen_planes_refined0.008 | 0.02 | 6360 | X-RAY DIFFRACTION | r_gen_planes_other0.002 | 0.02 | 1065 | X-RAY DIFFRACTION | r_nbd_refined0.226 | 0.2 | 1422 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.174 | 0.2 | 4947 | X-RAY DIFFRACTION | r_nbtor_refined0.164 | 0.2 | 2946 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.085 | 0.2 | 2605 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.188 | 0.2 | 264 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_other0.279 | 0.2 | 1 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.252 | 0.2 | 45 | X-RAY DIFFRACTION | r_nbd_other0.265 | 0.2 | 153 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.196 | 0.2 | 10 | X-RAY DIFFRACTION | r_mcbond_it1.931 | 1.55 | 2915 | X-RAY DIFFRACTION | r_mcbond_other1.929 | 1.55 | 2914 | X-RAY DIFFRACTION | r_mcangle_it2.967 | 2.314 | 3647 | X-RAY DIFFRACTION | r_mcangle_other2.966 | 2.314 | 3648 | X-RAY DIFFRACTION | r_scbond_it2.937 | 1.948 | 2651 | X-RAY DIFFRACTION | r_scbond_other2.936 | 1.949 | 2652 | X-RAY DIFFRACTION | r_scangle_it4.568 | 2.772 | 3913 | X-RAY DIFFRACTION | r_scangle_other4.568 | 2.773 | 3914 | X-RAY DIFFRACTION | r_lrange_it6.225 | 19.886 | 6642 | X-RAY DIFFRACTION | r_lrange_other6.217 | 19.759 | 6600 | X-RAY DIFFRACTION | r_ncsr_local_group_10.122 | 0.05 | 11310 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Rfactor all | Num. reflection all | Fsc free | Fsc work | % reflection obs (%) | WRfactor Rwork |
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1.86-1.908 | 0.433 | 13 | 0.347 | 286 | 0.351 | 5129 | 0.533 | 0.66 | 5.8296 | 0.342 | 1.908-1.96 | 0.296 | 31 | 0.346 | 697 | 0.344 | 4995 | 0.702 | 0.713 | 14.5746 | 0.339 | 1.96-2.017 | 0.373 | 81 | 0.295 | 1305 | 0.299 | 4833 | 0.704 | 0.764 | 28.6778 | 0.287 | 2.017-2.079 | 0.336 | 139 | 0.285 | 1874 | 0.289 | 4743 | 0.785 | 0.794 | 42.4415 | 0.272 | 2.079-2.148 | 0.265 | 104 | 0.271 | 2453 | 0.271 | 4571 | 0.835 | 0.838 | 55.9396 | 0.253 | 2.148-2.223 | 0.302 | 184 | 0.265 | 3002 | 0.267 | 4426 | 0.831 | 0.853 | 71.9837 | 0.238 | 2.223-2.307 | 0.278 | 212 | 0.259 | 3567 | 0.26 | 4282 | 0.852 | 0.86 | 88.2532 | 0.231 | 2.307-2.401 | 0.275 | 172 | 0.232 | 3724 | 0.234 | 4132 | 0.877 | 0.891 | 94.2885 | 0.208 | 2.401-2.507 | 0.257 | 193 | 0.214 | 3691 | 0.216 | 3954 | 0.901 | 0.921 | 98.2296 | 0.193 | 2.507-2.63 | 0.279 | 157 | 0.201 | 3597 | 0.205 | 3782 | 0.911 | 0.934 | 99.2597 | 0.18 | 2.63-2.772 | 0.238 | 150 | 0.202 | 3476 | 0.203 | 3633 | 0.922 | 0.938 | 99.8073 | 0.182 | 2.772-2.94 | 0.229 | 153 | 0.201 | 3268 | 0.202 | 3422 | 0.927 | 0.932 | 99.9708 | 0.184 | 2.94-3.143 | 0.268 | 190 | 0.221 | 3001 | 0.224 | 3195 | 0.896 | 0.916 | 99.8748 | 0.203 | 3.143-3.394 | 0.244 | 157 | 0.212 | 2824 | 0.214 | 2983 | 0.92 | 0.927 | 99.933 | 0.204 | 3.394-3.717 | 0.262 | 136 | 0.21 | 2652 | 0.213 | 2790 | 0.921 | 0.937 | 99.9283 | 0.207 | 3.717-4.155 | 0.218 | 127 | 0.188 | 2391 | 0.19 | 2521 | 0.944 | 0.953 | 99.881 | 0.193 | 4.155-4.796 | 0.199 | 95 | 0.172 | 2101 | 0.174 | 2200 | 0.96 | 0.965 | 99.8182 | 0.184 | 4.796-5.87 | 0.197 | 92 | 0.203 | 1802 | 0.202 | 1899 | 0.961 | 0.958 | 99.7367 | 0.217 | 5.87-8.282 | 0.21 | 101 | 0.191 | 1392 | 0.192 | 1495 | 0.945 | 0.962 | 99.8662 | 0.211 | 8.282-87.498 | 0.153 | 34 | 0.183 | 818 | 0.182 | 858 | 0.982 | 0.971 | 99.3007 | 0.227 |
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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 | 1.5794 | -0.0507 | 0.0945 | 0.8254 | -0.0757 | 0.4658 | -0.0037 | 0.0368 | -0.0012 | -0.003 | -0.0125 | -0.0078 | -0.023 | -0.0287 | 0.0161 | 0.0959 | 0.0077 | -0.0323 | 0.0337 | -0.0037 | 0.0111 | 8.7525 | 3.7334 | 37.1903 | 2 | 1.4934 | -0.0405 | -0.8241 | 0.9684 | 0.0145 | 1.4944 | 0.0356 | -0.0689 | -0.0459 | -0.0358 | -0.0375 | 0.0685 | 0.0163 | -0.0385 | 0.0019 | 0.1501 | -0.0083 | -0.0563 | 0.0759 | 0.0052 | 0.0251 | -5.8489 | -8.5842 | 15.8506 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | ALLAAA4 - 366 | 2 | X-RAY DIFFRACTION | 2 | ALLBBB3 - 364 | | | | |
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