ソフトウェア | 名称 | バージョン | 分類 | NB |
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DENZO | | データ削減 | | SCALEPACK | | データスケーリング | | SHARP | | 位相決定 | | SOLOMON | | 位相決定 | | PHENIX | dev_1144精密化 | | PDB_EXTRACT | 3.11 | データ抽出 | | CBASS | | データ収集 | | |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 2.601→47.368 Å / Occupancy max: 1 / Occupancy min: 1 / SU ML: 0.27 / σ(F): 1.34 / 位相誤差: 21.3 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2164 | 1726 | 5.06 % |
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Rwork | 0.1787 | - | - |
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obs | 0.1807 | 34137 | 99.88 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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原子変位パラメータ | Biso max: 130.34 Å2 / Biso mean: 34.2637 Å2 / Biso min: 4.35 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.601→47.368 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5261 | 0 | 6 | 86 | 5353 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_bond_d0.011 | 5355 | X-RAY DIFFRACTION | f_angle_d1.189 | 7237 | X-RAY DIFFRACTION | f_chiral_restr0.081 | 867 | X-RAY DIFFRACTION | f_plane_restr0.005 | 913 | X-RAY DIFFRACTION | f_dihedral_angle_d13.635 | 1956 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 12 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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2.601-2.6772 | 0.2758 | 154 | 0.2183 | 2666 | 2820 | 99 | 2.6772-2.7636 | 0.2795 | 145 | 0.2124 | 2648 | 2793 | 100 | 2.7636-2.8623 | 0.2761 | 161 | 0.2176 | 2659 | 2820 | 100 | 2.8623-2.9769 | 0.2375 | 128 | 0.208 | 2721 | 2849 | 100 | 2.9769-3.1124 | 0.2588 | 126 | 0.196 | 2679 | 2805 | 100 | 3.1124-3.2764 | 0.2633 | 129 | 0.1952 | 2686 | 2815 | 100 | 3.2764-3.4817 | 0.2301 | 163 | 0.1944 | 2671 | 2834 | 100 | 3.4817-3.7504 | 0.214 | 139 | 0.1716 | 2696 | 2835 | 100 | 3.7504-4.1276 | 0.2028 | 136 | 0.1788 | 2720 | 2856 | 100 | 4.1276-4.7244 | 0.1898 | 148 | 0.1323 | 2711 | 2859 | 100 | 4.7244-5.9504 | 0.1673 | 157 | 0.146 | 2739 | 2896 | 100 | 5.9504-47.3761 | 0.1596 | 140 | 0.18 | 2815 | 2955 | 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 | 0.0435 | -0.038 | 0.003 | 0.0263 | -0.0011 | -0.0013 | 0.0266 | 0.0493 | -0.1026 | -0.0581 | -0.0352 | 0.0887 | 0.0233 | -0.0243 | -0.0287 | 0.12 | 0.1823 | -0.1173 | -0.0609 | -0.0548 | 0.1832 | 67.5034 | 25.4956 | -15.6503 | 2 | 0.0127 | -0.0167 | -0.0127 | 0.0138 | 0.0154 | 0.0141 | -0.0624 | -0.044 | 0.0086 | 0.0396 | 0.0104 | 0.0318 | 0.0203 | 0.0188 | -0.0457 | 0.3024 | 0.2179 | -0.0034 | 0.1946 | -0.0117 | 0.1784 | 64.4703 | 35.8408 | 4.2907 | 3 | -0.0005 | -0.0005 | -0.001 | 0.0094 | 0.0125 | 0.016 | -0.0299 | -0.0327 | -0.0518 | 0.087 | 0.098 | 0.1167 | 0.0161 | -0.0469 | 0.0807 | 0.1806 | 0.1812 | 0.1308 | 0.0761 | 0.1411 | 0.3292 | 64.0334 | 16.1058 | 4.3182 | 4 | 0.0093 | 0.0037 | -0.0034 | 0.0048 | -0.001 | 0.002 | 0.012 | -0.0101 | -0.0117 | 0.0022 | -0.0125 | 0.0105 | 0.0029 | 0.0028 | -0.0076 | 0.1943 | 0.0423 | 0.0142 | 0.0708 | 0.0166 | 0.0195 | 93.8978 | -10.6315 | -4.6619 | 5 | 0.0056 | -0.0064 | 0.007 | 0.0064 | -0.007 | 0.008 | 0.012 | -0.0203 | -0.0248 | 0.0147 | -0.0174 | -0.0236 | 0.0059 | 0.0109 | 0.0007 | 0.1293 | 0.028 | -0.0037 | 0.0798 | 0.0479 | 0.0296 | 101.108 | -12.5225 | -0.1238 | 6 | 0.0134 | -0.0025 | 0.0048 | 0.0052 | 0.0082 | 0.0076 | 0.0089 | 0.0135 | -0.0155 | -0.0722 | 0.0066 | 0.013 | 0.0438 | -0.0018 | 0.0163 | 0.2552 | 0.0212 | -0.0219 | 0.0371 | 0.0252 | 0.031 | 91.9549 | -19.8044 | -20.2707 | 7 | 0.0006 | -0.0004 | -0.0019 | 0.0059 | 0.0038 | 0.0043 | -0.0019 | 0.0029 | -0.0125 | 0.0011 | 0.0061 | 0.0058 | -0.0035 | -0.0042 | 0.0045 | 0.2064 | -0.0121 | -0.0509 | 0.0556 | -0.0043 | 0.0906 | 75.905 | -25.7941 | -18.5507 | 8 | 0.0091 | -0.0026 | 0.0032 | 0.0054 | -0.0029 | 0.0033 | -0.0032 | 0.0059 | 0.0207 | -0.018 | -0.0024 | 0.0047 | 0.0314 | -0.0073 | -0.0003 | 0.1968 | -0.0069 | -0.054 | 0.0934 | -0.0211 | 0.1733 | 68.3214 | -23.4238 | -13.9961 | 9 | 0.008 | 0.0038 | 0.0031 | 0.0034 | 0.0069 | 0.0119 | -0.0235 | -0.0124 | 0.0036 | -0.0039 | -0.0167 | 0.0632 | -0.0079 | -0.012 | -0.0243 | 0.1152 | -0.0234 | 0.0387 | 0.0015 | -0.0068 | 0.1546 | 72 | -17.9152 | -1.5459 | 10 | 0.0006 | -0.0013 | -0.0001 | 0.0011 | 0.0009 | 0.0029 | 0.0019 | 0.0005 | 0.0092 | 0.0108 | -0.0075 | 0.0016 | -0.0022 | -0.0026 | -0.0049 | 0.1082 | -0.0095 | -0.0184 | 0.0357 | 0.0347 | 0.0007 | 86.35 | -11.7736 | -0.3779 | 11 | 0.0015 | 0.0003 | -0.001 | 0.0008 | -0.0005 | 0.0017 | 0.0061 | -0.0145 | -0.0084 | -0.0058 | 0.0054 | 0.0029 | 0.0025 | -0.0106 | -0.0001 | 0.158 | -0.0254 | 0.0339 | 0.0523 | 0.0319 | 0.0586 | 84.7322 | -15.7208 | 7.2538 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 2 through 144 )A0 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 145 through 224 )A0 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 225 through 344 )A0 | 4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid 1 through 39 )B0 | 5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 40 through 65 )B0 | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 66 through 164 )B0 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 165 through 200 )B0 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 201 through 224 )B0 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 225 through 304 )B0 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 305 through 328 )B0 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 329 through 347 )B0 | | | | | | | | | | | | | | | | | | | | | | |
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