ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.11.1_2575精密化 | PDB_EXTRACT | 3.27 | データ抽出 | HKL-2000 | | データ削減 | HKL-2000 | | 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: 4FQQ 解像度: 2.25→14.896 Å / SU ML: 0.24 / 交差検証法: THROUGHOUT / σ(F): 1.35 / 位相誤差: 24.78 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2328 | 966 | 5 % |
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Rwork | 0.1855 | 18344 | - |
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obs | 0.1879 | 19310 | 86.86 % |
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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: 155.26 Å2 / Biso mean: 39.6002 Å2 / Biso min: 17.22 Å2 |
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精密化ステップ | サイクル: final / 解像度: 2.25→14.896 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3224 | 0 | 0 | 146 | 3370 |
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Biso mean | - | - | - | 40.31 | - |
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残基数 | - | - | - | - | 434 |
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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_d0.009 | 3301 | X-RAY DIFFRACTION | f_angle_d1.196 | 4501 | X-RAY DIFFRACTION | f_chiral_restr0.064 | 509 | X-RAY DIFFRACTION | f_plane_restr0.009 | 580 | X-RAY DIFFRACTION | f_dihedral_angle_d7.926 | 1966 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 7 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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2.2502-2.3684 | 0.3024 | 117 | 0.2278 | 2220 | 2337 | 75 | 2.3684-2.5161 | 0.2813 | 119 | 0.2273 | 2259 | 2378 | 76 | 2.5161-2.7093 | 0.2911 | 125 | 0.2283 | 2375 | 2500 | 80 | 2.7093-2.98 | 0.2538 | 144 | 0.2097 | 2747 | 2891 | 91 | 2.98-3.4067 | 0.2375 | 153 | 0.1925 | 2878 | 3031 | 95 | 3.4067-4.2751 | 0.2007 | 152 | 0.1613 | 2903 | 3055 | 95 | 4.2751-14.8959 | 0.2132 | 156 | 0.1658 | 2962 | 3118 | 94 |
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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 | 0.0419 | -0.0337 | -0.0067 | 0.0806 | 0.016 | 0.0716 | 0.0063 | 0.0835 | -0.0925 | 0.0867 | 0.0143 | 0.0848 | -0.1114 | 0.1281 | -0 | 0.1424 | 0.0182 | 0.004 | 0.1444 | -0.0167 | 0.1492 | 2.5473 | 52.4524 | -9.1335 | 2 | 5.1076 | -1.2018 | -0.639 | 1.2218 | -1.7576 | 3.9475 | -0.0088 | -0.4572 | 0.7746 | 0.7414 | 0.3453 | -0.4226 | -0.1769 | 0.1002 | -0.1934 | 0.3495 | -0.0578 | -0.0042 | 0.2399 | -0.0163 | 0.462 | -0.9744 | 55.1259 | 30.8515 | 3 | 3.6368 | -0.2765 | 0.0995 | 5.4323 | 3.009 | 6.4895 | 0.1463 | -0.1417 | 0.2453 | 0.1516 | -0.215 | 0.3451 | -0.1586 | -0.3008 | 0.0438 | 0.1607 | 0.0017 | -0.0047 | 0.1883 | 0.0237 | 0.2737 | -6.8997 | 51.2394 | 28.1303 | 4 | -0.0005 | 0.0056 | -0.0065 | -0.004 | -0.0227 | 0.0071 | -0.2283 | -0.1078 | 0.0858 | -0.0256 | 0.1157 | -0.1513 | -0.2391 | 0.1154 | -0 | 0.2137 | -0.0293 | -0.0204 | 0.2627 | 0.0153 | 0.2447 | 5.9165 | 76.6599 | -1.7775 | 5 | -0.0027 | 0.0106 | 0.0084 | 0.0048 | 0.0153 | 0.0087 | -0.1115 | 0.0629 | -0.0221 | -0.0167 | -0.0361 | 0.0384 | -0.0434 | 0.0343 | -0 | 0.1966 | -0.0629 | 0.0051 | 0.1635 | -0.0321 | 0.1521 | -2.1016 | 70.399 | -7.4875 | 6 | 0.005 | -0.0084 | -0.0033 | 0.0063 | -0.0128 | 0.0135 | 0.0342 | 0.053 | 0.069 | -0.0417 | 0.1285 | -0.0247 | -0.1758 | -0.1388 | 0 | 0.2369 | -0.1346 | 0.0568 | 0.1024 | 0.192 | 0.0233 | -0.2679 | 79.6007 | -9.3199 | 7 | -0.0021 | 0.0049 | -0.0026 | 0.0048 | 0.0176 | 0.011 | -0.0093 | 0.0293 | -0.0867 | -0.0645 | 0.2317 | -0.0302 | -0.0827 | -0.1874 | -0 | 0.2277 | -0.0026 | 0.0387 | 0.2364 | -0.0609 | 0.1354 | -3.4563 | 72.2297 | -2.3651 | 8 | 0.501 | -0.0615 | 0.2733 | 0.3471 | -0.4254 | 0.5044 | -0.2775 | -0.7112 | -0.0262 | 0.4434 | 0.0306 | -0.2737 | -0.2061 | -0.4162 | 0.1436 | 0.0048 | 0.0194 | 0.1092 | -0.175 | -0.0522 | 0.1488 | 0.2332 | 68.7227 | 11.8963 | 9 | 5.0523 | -1.2996 | 1.6275 | 3.0995 | -1.5358 | 4.8478 | 0.1391 | -0.2366 | -0.0633 | 0.0508 | -0.0644 | 0.0769 | -0.0458 | -0.0941 | -0.084 | 0.3483 | -0.0278 | 0.0161 | 0.1208 | -0.0639 | 0.2117 | 4.545 | 61.1697 | 24.461 | 10 | 2.0156 | -1.041 | 2.2132 | 2.5132 | -1.0696 | 4.0451 | 0.1785 | 0.303 | 0.0335 | -0.1714 | -0.0698 | 0.2139 | -0.2066 | -0.0689 | -0.0685 | 0.3788 | 0.0326 | 0.0165 | 0.2232 | -0.0461 | 0.3228 | 1.3523 | 64.2628 | 18.2546 | 11 | 5.7343 | -1.6283 | 1.9701 | 1.0523 | 0.4204 | 2.238 | 0.0204 | -0.1076 | 0.0583 | 0.0294 | -0.0137 | -0.1055 | -0.1205 | -0.0011 | -0.0156 | 0.2969 | -0.0758 | 0.0525 | 0.1708 | 0.0329 | 0.2329 | 9.4044 | 64.2968 | 25.6462 |
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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 'H' and (resid 2 through 114 )H2 - 114 | 2 | X-RAY DIFFRACTION | 1 | chain 'H' and (resid 2 through 111 )H2 - 111 | 3 | X-RAY DIFFRACTION | 2 | chain 'H' and (resid 112 through 143 )H112 - 143 | 4 | X-RAY DIFFRACTION | 3 | chain 'H' and (resid 144 through 210 )H144 - 210 | 5 | X-RAY DIFFRACTION | 4 | chain 'L' and (resid 2 through 32 )L2 - 32 | 6 | X-RAY DIFFRACTION | 5 | chain 'L' and (resid 33 through 52 )L33 - 52 | 7 | X-RAY DIFFRACTION | 6 | chain 'L' and (resid 53 through 75 )L53 - 75 | 8 | X-RAY DIFFRACTION | 7 | chain 'L' and (resid 76 through 92 )L76 - 92 | 9 | X-RAY DIFFRACTION | 8 | chain 'L' and (resid 93 through 121 )L93 - 121 | 10 | X-RAY DIFFRACTION | 9 | chain 'L' and (resid 122 through 150 )L122 - 150 | 11 | X-RAY DIFFRACTION | 10 | chain 'L' and (resid 151 through 171 )L151 - 171 | 12 | X-RAY DIFFRACTION | 11 | chain 'L' and (resid 172 through 209 )L172 - 209 | | | | | | | | | | | | | | | | | | | | | | | | |
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