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 | d*TREK | | 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 | 解像度: 2.3→38.03 Å / SU ML: 0.25 / 交差検証法: FREE R-VALUE / σ(F): 1.33 / 位相誤差: 24.26
| Rfactor | 反射数 | %反射 |
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Rfree | 0.226 | 1942 | 5.01 % |
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Rwork | 0.17 | - | - |
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obs | 0.173 | 38762 | 100 % |
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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 |
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精密化ステップ | サイクル: LAST / 解像度: 2.3→38.03 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5953 | 0 | 12 | 282 | 6247 |
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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 | 6157 | X-RAY DIFFRACTION | f_angle_d0.879 | 8371 | X-RAY DIFFRACTION | f_dihedral_angle_d3.12 | 3652 | X-RAY DIFFRACTION | f_chiral_restr0.053 | 876 | X-RAY DIFFRACTION | f_plane_restr0.006 | 1088 | | | | | |
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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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2.3-2.3575 | 0.284 | 136 | 0.2331 | 2612 | X-RAY DIFFRACTION | 100 | 2.3575-2.4213 | 0.2754 | 150 | 0.2183 | 2581 | X-RAY DIFFRACTION | 100 | 2.4213-2.4925 | 0.2794 | 126 | 0.2157 | 2619 | X-RAY DIFFRACTION | 100 | 2.4925-2.5729 | 0.2966 | 146 | 0.2137 | 2583 | X-RAY DIFFRACTION | 100 | 2.5729-2.6649 | 0.2759 | 121 | 0.2157 | 2629 | X-RAY DIFFRACTION | 100 | 2.6649-2.7715 | 0.3216 | 152 | 0.2224 | 2594 | X-RAY DIFFRACTION | 100 | 2.7715-2.8976 | 0.2914 | 126 | 0.2173 | 2605 | X-RAY DIFFRACTION | 100 | 2.8976-3.0503 | 0.2734 | 139 | 0.2192 | 2623 | X-RAY DIFFRACTION | 100 | 3.0503-3.2414 | 0.2917 | 145 | 0.2042 | 2619 | X-RAY DIFFRACTION | 100 | 3.2414-3.4915 | 0.2499 | 130 | 0.1928 | 2625 | X-RAY DIFFRACTION | 100 | 3.4915-3.8425 | 0.2108 | 145 | 0.1536 | 2644 | X-RAY DIFFRACTION | 100 | 3.8425-4.3978 | 0.1738 | 153 | 0.1258 | 2629 | X-RAY DIFFRACTION | 100 | 4.3978-5.5381 | 0.1389 | 127 | 0.1181 | 2697 | X-RAY DIFFRACTION | 100 | 5.5381-38.0384 | 0.1846 | 146 | 0.1436 | 2760 | 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 | 0.8042 | -0.0738 | 0.3655 | 0.3011 | 0.155 | 1.9008 | 0.0529 | -0.1235 | -0.0802 | 0.0852 | 0.051 | -0.0465 | 0.2522 | 0.0105 | -0.1126 | 0.2837 | 0.0575 | 0.0032 | 0.3391 | 0.0323 | 0.3237 | 48.2043 | 59.4394 | 33.0568 | 2 | 2.6084 | 1.5228 | 1.2865 | 2.1291 | 0.8727 | 2.7993 | 0.0047 | 0.1874 | -0.153 | 0.0208 | 0.1261 | -0.3248 | 0.3135 | 0.5043 | -0.1475 | 0.2756 | 0.112 | 0.0067 | 0.4692 | 0.0074 | 0.3361 | 58.7992 | 58.9193 | 17.3183 | 3 | 0.9753 | -0.1813 | 0.6359 | 0.4823 | -0.7229 | 1.9919 | -0.0113 | -0.01 | -0.0062 | 0.0287 | -0.0312 | -0.108 | 0.1463 | 0.513 | 0.0596 | 0.2993 | 0.1044 | 0.002 | 0.4982 | -0.0435 | 0.3627 | 67.2998 | 60.0407 | 33.1776 | 4 | 0.5386 | -0.3129 | 0.1924 | 0.6354 | -0.2885 | 1.5247 | -0.001 | 0.0181 | -0.0421 | -0.1173 | 0.0445 | 0.0919 | 0.0679 | -0.2111 | -0.0607 | 0.2629 | 0.0203 | -0.0063 | 0.3012 | -0.0074 | 0.2985 | 33.3954 | 71.1338 | 13.3928 | 5 | 1.6068 | 1.3733 | -0.3369 | 3.9642 | -1.0148 | 2.3368 | 0.0057 | -0.3685 | 0.1651 | 0.1844 | -0.0522 | 0.3892 | -0.1504 | -0.4815 | 0.0051 | 0.2865 | 0.1047 | 0.0163 | 0.4965 | -0.0615 | 0.3139 | 26.1651 | 77.3661 | 30.0038 | 6 | 0.6027 | -1.1827 | 0.7478 | 3.8977 | -0.4612 | 3.5059 | -0.0519 | -0.1744 | -0.0556 | 0.1151 | 0.1881 | 0.343 | -0.6498 | -0.5777 | -0.0921 | 0.3353 | 0.1053 | 0.0141 | 0.3983 | -0.0104 | 0.3208 | 32.0436 | 84.3194 | 27.2772 | 7 | 2.4262 | 0.0914 | 0.4032 | 2.71 | 0.3007 | 2.3676 | -0.0763 | -0.1648 | 0.1445 | 0.0666 | 0.0701 | 0.3471 | -0.4564 | -0.5637 | 0.0324 | 0.3692 | 0.1537 | 0.0122 | 0.4039 | 0.0169 | 0.3567 | 23.0745 | 89.5411 | 11.6214 |
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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 3 THROUGH 172 )2 | X-RAY DIFFRACTION | 2 | CHAIN 'A' AND (RESID 173 THROUGH 220 )3 | X-RAY DIFFRACTION | 3 | CHAIN 'A' AND (RESID 221 THROUGH 366 )4 | X-RAY DIFFRACTION | 4 | CHAIN 'B' AND (RESID 3 THROUGH 172 )5 | X-RAY DIFFRACTION | 5 | CHAIN 'B' AND (RESID 173 THROUGH 220 )6 | X-RAY DIFFRACTION | 6 | CHAIN 'B' AND (RESID 221 THROUGH 253 )7 | X-RAY DIFFRACTION | 7 | CHAIN 'B' AND (RESID 254 THROUGH 366 ) | | | | | | |
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