ソフトウェア | 名称 | バージョン | 分類 |
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ADSC | Quantumデータ収集 | PHENIX | | モデル構築 | PHENIX | (phenix.refine: 1.7.3_928)精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | PHENIX | | 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: 1.903→33.619 Å / SU ML: 0.31 / σ(F): 0 / 位相誤差: 34.88 / 立体化学のターゲット値: MLHL
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2667 | 1549 | 9.96 % | random |
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Rwork | 0.2592 | - | - | - |
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all | 0.2599 | 16128 | - | - |
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obs | 0.2599 | 15545 | 94.37 % | - |
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溶媒の処理 | 減衰半径: 0.86 Å / VDWプローブ半径: 1.1 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 57.846 Å2 / ksol: 0.352 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- | 7.8461 Å2 | 0 Å2 | -0 Å2 |
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2- | - | 7.8461 Å2 | 0 Å2 |
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3- | - | - | -15.6921 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.903→33.619 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1439 | 0 | 1 | 34 | 1474 |
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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_d0.008 | 1472 | X-RAY DIFFRACTION | f_angle_d1.111 | 1992 | X-RAY DIFFRACTION | f_dihedral_angle_d16.584 | 546 | X-RAY DIFFRACTION | f_chiral_restr0.062 | 221 | X-RAY DIFFRACTION | f_plane_restr0.005 | 252 | | | | | |
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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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1.903-1.9644 | 0.4736 | 98 | 0.3923 | 898 | X-RAY DIFFRACTION | 68 | 1.9644-2.0346 | 0.4318 | 124 | 0.3451 | 1138 | X-RAY DIFFRACTION | 86 | 2.0346-2.1161 | 0.3274 | 139 | 0.3268 | 1260 | X-RAY DIFFRACTION | 95 | 2.1161-2.2124 | 0.3225 | 143 | 0.3028 | 1279 | X-RAY DIFFRACTION | 97 | 2.2124-2.329 | 0.352 | 143 | 0.293 | 1281 | X-RAY DIFFRACTION | 97 | 2.329-2.4749 | 0.3123 | 141 | 0.3028 | 1293 | X-RAY DIFFRACTION | 97 | 2.4749-2.6659 | 0.3436 | 148 | 0.3013 | 1323 | X-RAY DIFFRACTION | 99 | 2.6659-2.934 | 0.3122 | 146 | 0.3031 | 1321 | X-RAY DIFFRACTION | 99 | 2.934-3.3582 | 0.2926 | 151 | 0.2675 | 1350 | X-RAY DIFFRACTION | 99 | 3.3582-4.2297 | 0.2452 | 153 | 0.2299 | 1380 | X-RAY DIFFRACTION | 100 | 4.2297-33.6241 | 0.1958 | 163 | 0.2177 | 1473 | 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 | 3.6556 | 0.6222 | 0.1908 | 2.325 | 2.125 | 1.9852 | -1.0034 | -1.3796 | 1.4708 | 0.8425 | 0.7128 | 0.9506 | -4.1949 | -1.6482 | -0.3581 | 1.8856 | 0.3605 | 0.1448 | 1.1464 | -0.1951 | 0.684 | -22.9848 | 14.716 | 20.2945 | 2 | 1.352 | -0.01 | 0.8775 | 0.9427 | -0.9846 | 5.032 | -0.2493 | -0.1808 | 0.3139 | 0.1887 | 0.426 | 0.8875 | -1.7248 | -2.0086 | -0.3636 | 0.6041 | 0.5235 | 0.2339 | 1.0409 | 0.1252 | 0.2917 | -25.7055 | 0.7828 | 21.2716 | 3 | 6.7091 | 0.0728 | 2.1144 | 5.6692 | -1.3944 | 2.2833 | -0.0487 | 0.5969 | -0.1964 | -0.0944 | 0.304 | 0.7908 | -0.5062 | -1.4365 | -0.4507 | 0.6407 | 0.0781 | 0.0683 | 0.6579 | 0.1347 | 0.359 | -24.6902 | -2.2453 | 1.6865 | 4 | 2.1912 | 0.3306 | -1.0689 | 2.4812 | -0.9267 | 6.5838 | -0.1442 | -0.0594 | -0.263 | -0.0384 | 0.3788 | 0.043 | -0.4282 | -0.7445 | -0.0426 | 0.0971 | 0.0172 | 0.0337 | 0.3528 | 0.0712 | 0.1908 | -17.363 | -8.7291 | 13.0767 | 5 | 2.0477 | 0.5925 | 3.7029 | 6.8684 | 8.3071 | 1.9993 | 0.7334 | 0.0655 | -0.996 | 0.6726 | 0.3183 | -1.0221 | 0.8351 | 0.6391 | -0.8905 | 0.0794 | -0.1629 | -0.08 | 0.5015 | 0.0096 | 0.4221 | -5.5644 | -13.6216 | 6.3885 | 6 | 8.1209 | -5.8614 | 5.1465 | 8.0565 | -2.8918 | 7.4143 | -0.0745 | 0.0719 | 0.3369 | 0.5068 | 0.3339 | -0.585 | -0.9179 | 1.0429 | 0.0057 | 0.4444 | -0.1079 | -0.0395 | 0.4044 | -0.0238 | 0.403 | -7.1339 | -2.8237 | 5.444 | 7 | 6.6001 | -5.9681 | 0.4991 | 5.4629 | 0.0426 | 4.0473 | -1.3009 | -0.8542 | 0.4672 | 2.0762 | 1.4665 | -0.0637 | -1.8938 | 0.5536 | -0.0729 | 1.5136 | 0.0216 | -0.0752 | 0.5517 | 0.0426 | 0.5858 | -15.1103 | 9.2632 | 7.4703 |
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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 59:71)2 | X-RAY DIFFRACTION | 2 | (chain A and resid 72:114)3 | X-RAY DIFFRACTION | 3 | (chain A and resid 115:125)4 | X-RAY DIFFRACTION | 4 | (chain A and resid 126:215)5 | X-RAY DIFFRACTION | 5 | (chain A and resid 216:220)6 | X-RAY DIFFRACTION | 6 | (chain A and resid 221:239)7 | X-RAY DIFFRACTION | 7 | (chain A and resid 240:244) | | | | | | |
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