ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.9_1692精密化 | HKL-2000 | | データスケーリング | PDB_EXTRACT | 3.27 | データ抽出 | HKL-2000 | | データ削減 | PHENIX | | 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: 4IUR 解像度: 1.902→38.953 Å / SU ML: 0.23 / 交差検証法: THROUGHOUT / σ(F): 1.36 / 位相誤差: 23.98 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2362 | 631 | 4.87 % |
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Rwork | 0.2208 | 12334 | - |
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obs | 0.2215 | 12965 | 99.82 % |
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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: 89.26 Å2 / Biso mean: 43.0936 Å2 / Biso min: 16.35 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.902→38.953 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1132 | 0 | 1 | 75 | 1208 |
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Biso mean | - | - | 36.85 | 42.21 | - |
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残基数 | - | - | - | - | 138 |
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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_d0.004 | 1156 | X-RAY DIFFRACTION | f_angle_d0.775 | 1559 | X-RAY DIFFRACTION | f_chiral_restr0.03 | 161 | X-RAY DIFFRACTION | f_plane_restr0.003 | 209 | X-RAY DIFFRACTION | f_dihedral_angle_d13.06 | 438 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / % reflection obs: 100 % 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork |
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1.902-2.0483 | 0.2931 | 155 | 0.26 | 2348 | 2.0483-2.2544 | 0.2883 | 127 | 0.2486 | 2413 | 2.2544-2.5806 | 0.2109 | 117 | 0.2342 | 2433 | 2.5806-3.251 | 0.2777 | 133 | 0.2439 | 2462 | 3.251-38.953 | 0.1977 | 99 | 0.1977 | 2678 |
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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 | 2.9427 | -2.6478 | 2.8318 | 7.5511 | -6.4629 | 6.1041 | -0.0874 | -0.4435 | -0.0606 | 0.376 | 0.4738 | 0.2252 | -0.9044 | -0.3033 | -0.2307 | 0.3066 | 0.0481 | -0.0049 | 0.3598 | -0.0379 | 0.2923 | 23.706 | 22.0286 | 50.6157 | 2 | 5.9774 | 0.6624 | -0.516 | 8.4579 | -0.984 | 1.7929 | -0.044 | -0.018 | 0.4263 | 0.4128 | 0.3681 | 0.6631 | -1.5871 | -0.2166 | -0.1614 | 0.5522 | 0.077 | -0.0014 | 0.2634 | -0.028 | 0.2133 | 22.1044 | 25.8222 | 51.0419 | 3 | 0.8421 | 0.5779 | 0.7936 | 1.2684 | 0.7552 | 0.7951 | -0.1049 | 0.0995 | 0.3735 | 0.0121 | 0.0518 | -0.2878 | -0.7871 | 0.8339 | -0.0507 | 0.7782 | -0.764 | -0.3379 | 0.6438 | -0.2317 | 0.2698 | 37.6058 | 32.4122 | 47.9103 | 4 | 4.4122 | -2.7703 | -4.2178 | 2.7727 | 1.8633 | 4.7759 | -0.0721 | -1.5572 | -0.7336 | 0.939 | 0.0324 | 0.2695 | -0.4521 | 1.1504 | -0.1517 | 0.8641 | -0.0721 | -0.0142 | 0.5765 | -0.0206 | 0.421 | 25.5437 | 28.2911 | 57.9058 | 5 | 5.5457 | 2.2565 | 1.7937 | 5.1199 | 0.9128 | 7.2808 | -0.2049 | -0.1517 | 0.1364 | 0.1393 | 0.1561 | -0.5 | -1.0781 | 0.9208 | 0.0085 | 0.2948 | -0.0961 | -0.0423 | 0.3454 | -0.0355 | 0.2665 | 30.1082 | 25.0467 | 47.2088 | 6 | 2.0935 | 2.8978 | 0.8557 | 4.7766 | -0.4806 | 4.2694 | -0.2782 | -0.4416 | 0.8624 | -0.2743 | 0.0661 | 1.8135 | -0.3695 | -1.8135 | 0.2349 | 0.3011 | 0.0471 | 0.0197 | 0.6663 | -0.0375 | 0.678 | 12.1969 | 20.6187 | 41.5539 | 7 | 4.9746 | 1.6098 | 0.5752 | 4.6661 | 0.9688 | 5.4896 | 0.1444 | -0.3511 | -0.2172 | 0.4253 | 0.2342 | 0.076 | 0.695 | -1.0903 | -0.0509 | 0.2923 | -0.1327 | 0.0278 | 0.421 | -0.0152 | 0.3419 | 16.0002 | 11.2208 | 42.6484 | 8 | 5.5175 | 2.7383 | 1.3631 | 5.5978 | 2.0007 | 5.9982 | -0.2216 | 0.0041 | -0.66 | -0.1967 | 0.2686 | -0.0333 | 1.1635 | -0.512 | -0.1224 | 0.3497 | -0.0661 | 0.0114 | 0.2078 | -0.001 | 0.3249 | 19.558 | 9.1262 | 42.6943 | 9 | 1.07 | 0.6266 | 0.1011 | 2.2054 | 0.7144 | 0.6701 | 0.1127 | 0.0387 | -0.3914 | 0.289 | -0.2325 | 0.6366 | 0.1944 | -1.1638 | 0.3389 | 0.5168 | -0.6168 | -0.0095 | 1.3075 | -0.0708 | 0.4506 | 2.6644 | 6.8958 | 35.5406 | 10 | 6.3449 | 1.1608 | 0.9535 | 5.2598 | 0.8342 | 5.0622 | 0.0598 | -0.2644 | -0.8722 | 0.3603 | 0.3204 | -0.1039 | 1.2317 | -0.5245 | -0.3359 | 0.4221 | -0.1139 | -0.0383 | 0.3594 | 0.0064 | 0.3723 | 17.8225 | 7.1548 | 43.0707 | 11 | 4.1367 | -0.2207 | 5.0233 | 4.774 | 0.5034 | 9.7408 | -0.5083 | 0.7083 | -0.2515 | -0.5337 | 0.7673 | 0.5324 | -0.6117 | -1.291 | -0.2957 | 0.2555 | -0.091 | -0.012 | 0.6126 | 0.0231 | 0.2716 | 16.4994 | 20.3957 | 30.7584 |
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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 134 through 145 )A134 - 145 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 146 through 152 )A146 - 152 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 153 through 163 )A153 - 163 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 164 through 177 )A164 - 177 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 178 through 188 )A178 - 188 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 189 through 194 )A189 - 194 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 195 through 216 )A195 - 216 | 8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 217 through 228 )A217 - 228 | 9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 229 through 239 )A229 - 239 | 10 | X-RAY DIFFRACTION | 10 | chain 'A' and (resid 240 through 261 )A240 - 261 | 11 | X-RAY DIFFRACTION | 11 | chain 'A' and (resid 262 through 271 )A262 - 271 | | | | | | | | | | | | | | | | | | | | | | |
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