ソフトウェア | 名称 | バージョン | 分類 | NB |
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PHENIX | 2011_01_25_1225精密化 | | PDB_EXTRACT | 3.1 | データ抽出 | | MAR345dtb | | データ収集 | | MOSFLM | | データ削減 | | SCALA | | 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: 3IMA 解像度: 2.3→43.388 Å / Occupancy max: 1 / Occupancy min: 0.5 / SU ML: 0.32 / σ(F): 0 / 位相誤差: 23.54 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2517 | 1091 | 5.1 % | Random |
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Rwork | 0.2247 | - | - | - |
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obs | 0.226 | 21386 | 95.78 % | - |
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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 / Bsol: 34.056 Å2 / ksol: 0.374 e/Å3 |
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原子変位パラメータ | Biso max: 111.08 Å2 / Biso mean: 34.2601 Å2 / Biso min: 5.98 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.313 Å2 | -0 Å2 | -0 Å2 |
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2- | - | -0.7964 Å2 | -0 Å2 |
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3- | - | - | -0.5166 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.3→43.388 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2603 | 0 | 13 | 130 | 2746 |
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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_d0.003 | 2675 | X-RAY DIFFRACTION | f_angle_d0.677 | 3596 | X-RAY DIFFRACTION | f_chiral_restr0.042 | 385 | X-RAY DIFFRACTION | f_plane_restr0.002 | 459 | X-RAY DIFFRACTION | f_dihedral_angle_d16.381 | 968 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 8 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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2.3-2.4048 | 0.3016 | 127 | 0.2785 | 2258 | 2385 | 87 | 2.4048-2.5316 | 0.2976 | 126 | 0.2691 | 2413 | 2539 | 92 | 2.5316-2.6901 | 0.3058 | 140 | 0.2568 | 2444 | 2584 | 94 | 2.6901-2.8978 | 0.31 | 146 | 0.2609 | 2510 | 2656 | 96 | 2.8978-3.1894 | 0.2611 | 126 | 0.2318 | 2613 | 2739 | 98 | 3.1894-3.6507 | 0.2333 | 139 | 0.2143 | 2616 | 2755 | 99 | 3.6507-4.5986 | 0.2099 | 152 | 0.1807 | 2667 | 2819 | 100 | 4.5986-43.3959 | 0.2393 | 135 | 0.2254 | 2774 | 2909 | 99 |
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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 | 0.205 | -0.023 | 0.0957 | 0.0563 | -0.0992 | 0.1794 | 0.0272 | 0.0521 | 0.0045 | -0.0166 | -0.0117 | 0.0761 | 0.0531 | 0.0361 | -0.0072 | 0.0175 | -0.0301 | -0.003 | 0.0096 | 0.025 | 0.0628 | 5.0642 | 2.7998 | -14.3196 | 2 | 0.1711 | -0.0081 | 0.1809 | 0.3324 | 0.0035 | 0.1746 | -0.0066 | 0.0875 | 0.0758 | 0.0612 | 0.0739 | -0.1092 | -0.0236 | 0.0163 | -0.0149 | 0.0654 | -0.0204 | 0.0322 | 0.0738 | 0.0096 | 0.0686 | 4.3292 | 5.3731 | -13.8064 | 3 | 0.2125 | -0.0376 | -0.0926 | 0.5476 | -0.0038 | 0.0382 | 0.016 | 0.0272 | -0.1254 | 0.1444 | -0.0655 | 0.0731 | -0.0036 | -0.086 | 0.0168 | 0.0955 | 0.0135 | -0.0018 | 0.1442 | -0.028 | 0.1725 | -7.1208 | 41.2978 | -3.8748 | 4 | 0.2898 | 0.0229 | -0.0484 | 0.3945 | -0.0632 | 0.2153 | 0.0032 | 0.1361 | 0.0162 | 0.0641 | -0.1248 | 0.0391 | 0.0091 | 0.0093 | 0.016 | 0.1274 | 0.0206 | 0.011 | 0.1752 | 0.0048 | 0.2174 | -7.2747 | 41.7891 | -5.9384 | 5 | 0.0244 | -0.1174 | 0.0016 | 0.2464 | -0.0171 | 0.0154 | -0.0084 | -0.0004 | 0.0004 | 0.1169 | -0.0052 | -0.0061 | 0.0135 | -0.005 | 0.0082 | 0.1532 | -0.0219 | 0.0077 | 0.1691 | 0.005 | 0.1249 | -1.0173 | 21.9063 | -7.6591 | 6 | 0.2933 | -0.2021 | 0.1027 | 0.1445 | -0.1512 | 1.2706 | -0.0215 | 0.0151 | 0.002 | -0.0064 | -0.0176 | -0.0192 | 0.0354 | -0.0667 | 0.0389 | 0.1674 | -0.0005 | 0.0649 | 0.1046 | 0.0095 | 0.0796 | 6.6095 | -8.7758 | -17.1966 |
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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 23:104 )A23 - 104 | 2 | X-RAY DIFFRACTION | 2 | ( CHAIN B AND RESID 24:104 )B24 - 104 | 3 | X-RAY DIFFRACTION | 3 | ( CHAIN C AND RESID 26:103 )C26 - 103 | 4 | X-RAY DIFFRACTION | 4 | ( CHAIN D AND RESID 23:106 )D23 - 106 | 5 | X-RAY DIFFRACTION | 5 | ( CHAIN A AND RESID 107:143 ) OR ( CHAIN C AND RESID 107:150 ) OR ( CHAIN B AND RESID 107:147 ) OR ( CHAIN D AND RESID 107:149 )A107 - 143 | 6 | X-RAY DIFFRACTION | 5 | ( CHAIN A AND RESID 107:143 ) OR ( CHAIN C AND RESID 107:150 ) OR ( CHAIN B AND RESID 107:147 ) OR ( CHAIN D AND RESID 107:149 )C107 - 150 | 7 | X-RAY DIFFRACTION | 5 | ( CHAIN A AND RESID 107:143 ) OR ( CHAIN C AND RESID 107:150 ) OR ( CHAIN B AND RESID 107:147 ) OR ( CHAIN D AND RESID 107:149 )B107 - 147 | 8 | X-RAY DIFFRACTION | 5 | ( | | | | | | | | | | | | | | |
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