ソフトウェア | 名称 | バージョン | 分類 | NB |
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XSCALE | | data processing | PHENIX | 1.6.2_432精密化 | | PDB_EXTRACT | 3.1 | データ抽出 | | XDS | | データ削減 | | XSCALE | | データスケーリング | | SHELXS | | 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: 1.8→29.4 Å / Occupancy max: 1 / Occupancy min: 0.5 / SU ML: 0.19 / σ(F): 0 / 位相誤差: 16.88 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1961 | 3406 | 5.01 % |
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Rwork | 0.1531 | - | - |
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obs | 0.1552 | 68039 | 99.35 % |
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all | - | 74252 | - |
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溶媒の処理 | 減衰半径: 0.72 Å / VDWプローブ半径: 1 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 56.349 Å2 / ksol: 0.383 e/Å3 |
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原子変位パラメータ | | Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.2978 Å2 | -0 Å2 | 0 Å2 |
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2- | - | -2.1993 Å2 | -0 Å2 |
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3- | - | - | 0.9015 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.8→29.4 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5959 | 0 | 4 | 804 | 6767 |
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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_d0.007 | 6144 | X-RAY DIFFRACTION | f_angle_d1.04 | 8259 | X-RAY DIFFRACTION | f_dihedral_angle_d11.82 | 2325 | X-RAY DIFFRACTION | f_chiral_restr0.077 | 911 | X-RAY DIFFRACTION | f_plane_restr0.004 | 1064 | | | | | |
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LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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1.8-1.8643 | 0.2623 | 329 | 0.205 | 6211 | X-RAY DIFFRACTION | 97 | 1.8643-1.939 | 0.2356 | 333 | 0.1774 | 6303 | X-RAY DIFFRACTION | 98 | 1.939-2.0272 | 0.2213 | 335 | 0.162 | 6386 | X-RAY DIFFRACTION | 99 | 2.0272-2.1341 | 0.2052 | 339 | 0.1526 | 6410 | X-RAY DIFFRACTION | 99 | 2.1341-2.2677 | 0.1902 | 338 | 0.1463 | 6405 | X-RAY DIFFRACTION | 100 | 2.2677-2.4427 | 0.211 | 340 | 0.1506 | 6484 | X-RAY DIFFRACTION | 100 | 2.4427-2.6884 | 0.203 | 341 | 0.1549 | 6483 | X-RAY DIFFRACTION | 100 | 2.6884-3.0771 | 0.1917 | 342 | 0.1552 | 6488 | X-RAY DIFFRACTION | 100 | 3.0771-3.8754 | 0.1679 | 347 | 0.1383 | 6602 | X-RAY DIFFRACTION | 100 | 3.8754-29.4228 | 0.1881 | 362 | 0.1511 | 6861 | X-RAY DIFFRACTION | 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 | 0.3108 | -0.0705 | -0.1974 | 0.6967 | 0.0702 | 0.4378 | 0.0104 | -0.034 | -0.0018 | -0.0608 | -0.005 | -0.0542 | -0.1017 | 0.0204 | -0.0021 | 0.051 | 0.0012 | 0.0109 | 0.0616 | -0.0006 | 0.0707 | 1.7899 | -3.0799 | -40.8929 | 2 | 0.3145 | 0.2176 | 0.4397 | 0.5829 | 0.1391 | 0.6777 | -0.1068 | -0.1061 | -0.1289 | 0.1319 | 0.0583 | -0.1272 | 0.0877 | 0.1066 | 0.0332 | 0.1338 | 0.0224 | 0.0193 | 0.1351 | 0.0238 | 0.1091 | 1.1705 | -23.8423 | -23.9248 | 3 | 0.7575 | -0.1521 | -0.1117 | 1.0398 | -0.4146 | 1.0636 | -0.011 | -0.0182 | -0.0232 | 0.0185 | 0.0372 | 0.121 | 0.0635 | -0.1028 | -0.0165 | 0.0602 | -0.0083 | 0.0274 | 0.0708 | -0.0063 | 0.084 | -6.1556 | -24.0897 | -35.3401 | 4 | 0.8143 | -0.0832 | -0.3685 | 0.9151 | 0.1993 | 0.6171 | -0.0341 | 0.0021 | -0.0886 | -0.108 | 0.0084 | -0.1228 | 0.0041 | 0.0602 | 0.0253 | 0.0627 | 0.0136 | 0.0407 | 0.0442 | 0.0049 | 0.0802 | 11.9387 | -16.8889 | -51.588 | 5 | 0.6693 | -0.4305 | -0.1336 | 0.8457 | -0.0077 | 1.3229 | -0.0064 | -0.0662 | 0.0655 | 0.0528 | -0.0001 | -0.061 | -0.1963 | 0.0098 | 0.0074 | 0.0906 | -0.0102 | -0.0036 | 0.0767 | -0.0181 | 0.0934 | 1.5243 | 6.4349 | -29.0529 | 6 | 0.5997 | 0.4649 | 0.4714 | 0.5203 | 0.3072 | 0.4965 | 0.0256 | -0.2532 | -0.0181 | 0.2085 | -0.1098 | -0.0197 | 0.0935 | -0.0784 | 0.0606 | 0.1374 | 0.0065 | -0.01 | 0.1944 | 0.0279 | 0.0896 | 3.5647 | -14.6687 | -12.8458 | 7 | 0.8585 | -0.0047 | 0.2348 | 1.5035 | -0.7765 | 0.77 | 0.0929 | -0.1951 | 0.0239 | 0.2681 | -0.157 | -0.2136 | -0.0994 | 0.2106 | 0.072 | 0.1705 | -0.0201 | -0.0654 | 0.2151 | -0.0065 | 0.0917 | 10.4715 | -3.1055 | -9.9715 | 8 | 1.3243 | -0.0245 | 0.8707 | 0.697 | 0.0092 | 1.2399 | -0.0889 | -0.5396 | 0.2094 | 0.2284 | -0.0056 | 0.06 | -0.2756 | -0.2864 | 0.0853 | 0.2068 | 0.0598 | 0.0335 | 0.1971 | -0.0968 | 0.1092 | -8.516 | 12.8828 | -12.6905 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | (chain A and resid 16:102)2 | X-RAY DIFFRACTION | 2 | (chain A and resid 103:161)3 | X-RAY DIFFRACTION | 3 | (chain A and resid 162:280)4 | X-RAY DIFFRACTION | 4 | (chain A and resid 281:395)5 | X-RAY DIFFRACTION | 5 | (chain B and resid 16:102)6 | X-RAY DIFFRACTION | 6 | (chain B and resid 103:161)7 | X-RAY DIFFRACTION | 7 | (chain B and resid 162:280)8 | X-RAY DIFFRACTION | 8 | (chain B and resid 281:395) | | | | | | | |
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