ソフトウェア | 名称 | バージョン | 分類 |
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XSCALE | | データスケーリング | PHASER | 2.7.17位相決定 | PHENIX | dev_2499精密化 | PDB_EXTRACT | 3.22 | データ抽出 | XDS | | データ削減 | ARP | | モデル構築 | | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2→35.725 Å / SU ML: 0.25 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 26.81
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2607 | 1423 | 10.64 % |
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Rwork | 0.1857 | - | - |
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obs | 0.1935 | 13372 | 99.82 % |
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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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原子変位パラメータ | Biso max: 96.67 Å2 / Biso mean: 45.6687 Å2 / Biso min: 16.45 Å2 |
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精密化ステップ | サイクル: final / 解像度: 2→35.725 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1463 | 0 | 6 | 104 | 1573 |
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Biso mean | - | - | 55.3 | 45.29 | - |
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残基数 | - | - | - | - | 186 |
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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 | 1518 | X-RAY DIFFRACTION | f_angle_d0.784 | 2068 | X-RAY DIFFRACTION | f_chiral_restr0.054 | 222 | X-RAY DIFFRACTION | f_plane_restr0.006 | 271 | X-RAY DIFFRACTION | f_dihedral_angle_d10.252 | 907 | | | | | |
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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: 10 / % reflection obs: 100 % 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all |
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2.0002-2.0716 | 0.3229 | 122 | 0.2477 | 1185 | 1307 | 2.0716-2.1546 | 0.3387 | 144 | 0.2303 | 1165 | 1309 | 2.1546-2.2526 | 0.3211 | 124 | 0.2254 | 1173 | 1297 | 2.2526-2.3714 | 0.2836 | 139 | 0.2024 | 1176 | 1315 | 2.3714-2.5199 | 0.3079 | 158 | 0.2103 | 1169 | 1327 | 2.5199-2.7144 | 0.2623 | 149 | 0.2056 | 1174 | 1323 | 2.7144-2.9874 | 0.2948 | 151 | 0.1994 | 1181 | 1332 | 2.9874-3.4194 | 0.2731 | 149 | 0.1885 | 1202 | 1351 | 3.4194-4.307 | 0.23 | 133 | 0.1573 | 1227 | 1360 | 4.307-35.7304 | 0.2212 | 154 | 0.1667 | 1297 | 1451 |
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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 | 7.3683 | -4.8389 | 2.9922 | 6.3893 | -2.8443 | 7.2092 | 0.3455 | 1.0177 | 0.355 | -0.6324 | -0.6939 | -1.2955 | -0.1118 | 0.3255 | 0.4342 | 0.6773 | 0.0572 | 0.1916 | 0.4251 | 0.0553 | 0.378 | 36.6091 | -1.2602 | 1.3407 | 2 | 0.1576 | 0.3975 | 0.759 | 0.8091 | 1.5418 | 2.8243 | -0.2133 | 0.8 | 0.3394 | -0.9436 | -0.1573 | 0.5991 | -0.9104 | -1.4543 | -0.4428 | 1.1382 | 0.4817 | 0.0723 | 0.9176 | 0.2305 | -0.484 | 25.4879 | 9.641 | 4.2387 | 3 | 4.7022 | 2.4598 | 5.2309 | 6.3392 | 3.518 | 5.9199 | 0.3515 | 1.3915 | -0.3646 | -0.8891 | 0.4483 | -1.9133 | -0.2468 | 1.3781 | -0.8634 | 0.8475 | 0.0683 | 0.431 | 0.7239 | 0.0556 | 0.6252 | 43.6497 | 0.2388 | 1.4436 | 4 | 2.8226 | 1.309 | 2.7123 | 6.84 | 1.0225 | 2.7901 | -0.6205 | 0.5741 | -0.3905 | -0.6379 | 0.9235 | 0.3399 | -0.9745 | 0.5628 | -0.2621 | 0.5348 | -0.0828 | 0.091 | 0.543 | 0.1223 | 0.5954 | 42.4083 | 6.7078 | 6.7612 | 5 | 2.4913 | 0.4411 | 2.1165 | 1.8263 | 1.4842 | 2.6783 | -0.6015 | -0.3537 | 1.6674 | -0.757 | -0.1659 | -0.4008 | -1.8194 | -0.566 | 0.5827 | 0.6391 | 0.0317 | -0.0617 | 0.3388 | -0.0671 | 0.7207 | 37.8533 | 12.9361 | 10.4728 | 6 | 2.7906 | 0.821 | 3.564 | 2.56 | -1.4196 | 7.2645 | 0.1145 | -0.4485 | -0.7132 | 0.2167 | -0.2819 | -0.3452 | 0.6666 | 0.2447 | 0.1862 | 0.3804 | 0.0004 | 0.0304 | 0.3218 | 0.0333 | 0.3335 | 33.9131 | -1.2781 | 14.0387 | 7 | 4.9903 | 4.6286 | 4.305 | 4.3992 | 4.1606 | 3.9986 | -0.021 | -0.512 | -1.1197 | -0.4715 | -0.3171 | -1.1563 | 1.1119 | 0.6834 | 0.3801 | 0.4774 | 0.1325 | 0.0844 | 0.4992 | 0.1373 | 0.4864 | 39.2494 | -6.9715 | 6.5616 | 8 | 7.6773 | -3.2687 | -1.8745 | 9.2944 | -2.4163 | 1.7766 | 0.21 | -0.4924 | 0.3031 | -0.0455 | -0.1975 | -0.7069 | -0.2824 | 0.1178 | 0.0849 | 0.2734 | -0.018 | 0.0276 | 0.3568 | -0.0031 | 0.1851 | 31.1869 | 5.3004 | 11.9575 | 9 | 8.7972 | -2.0586 | -1.6242 | 5.6484 | -5.0944 | 8.0602 | 0.1351 | 0.6279 | -0.5668 | -1.0312 | -0.1732 | 0.6138 | -0.3279 | -1.3695 | 0.0412 | 0.4428 | 0.0707 | -0.1091 | 0.4666 | 0.0024 | 0.2337 | 21.3171 | 3.7138 | 8.5408 | 10 | 1.8989 | 1.1324 | 1.3425 | 1.1274 | 1.9078 | 6.7289 | 0.4938 | -0.648 | -0.1029 | 1.2468 | -0.0665 | -0.3822 | -0.144 | 0.3969 | -0.1719 | 0.5507 | -0.0539 | -0.0909 | 0.3229 | -0.0244 | 0.257 | 21.1731 | 1.5735 | 35.0754 | 11 | 1.174 | -0.5489 | -2.3383 | 8.2609 | 0.0293 | 5.5889 | -0.4516 | -0.259 | 0.0851 | 0.9813 | 0.0051 | 1.0753 | 0.5809 | -1.0881 | 0.1591 | 0.4376 | -0.0559 | 0.0834 | 0.4404 | 0.0106 | 0.2966 | 13.183 | -1.2492 | 31.8379 | 12 | 1.2394 | -0.1046 | 2.3282 | 4.4372 | 3.0639 | 7.2939 | 0.2073 | -0.2092 | -0.4338 | 1.7151 | 0.4022 | -1.0499 | 0.9286 | 1.0832 | -0.4387 | 0.8996 | 0.1204 | -0.476 | 0.5313 | -0.074 | 0.9033 | 32.2636 | -4.9745 | 35.5953 | 13 | 3.622 | 3.452 | -3.9859 | 3.5268 | -3.9407 | 7.2423 | 0.3128 | -0.6959 | -0.4574 | 1.0409 | -0.4667 | -0.4954 | 0.529 | 0.2031 | 0.304 | 0.496 | -0.0214 | -0.0874 | 0.3088 | 0.0729 | 0.4011 | 24.2565 | -8.23 | 30.0847 | 14 | 3.7841 | -0.2067 | -0.7175 | 6.4169 | -1.5212 | 6.8502 | -0.1495 | 0.0666 | -0.2907 | -0.3911 | 0.0779 | -0.3052 | 0.3906 | 0.2067 | 0.0551 | 0.1578 | -0.0056 | -0.0053 | 0.1882 | -0.0096 | 0.1757 | 21.3158 | -0.8935 | 22.5582 | 15 | 6.9579 | -1.4243 | 2.8557 | 5.9583 | -1.279 | 7.254 | 0.0246 | 0.2571 | 0.0859 | -0.0369 | -0.1272 | -0.3649 | -0.0428 | 0.4166 | 0.0548 | 0.2804 | -0.0371 | 0.0129 | 0.1834 | 0.0397 | 0.1815 | 20.9605 | 1.7389 | 25.7489 | 16 | 3.6562 | 1.3628 | 2.5822 | 7.1817 | -2.3525 | 4.0293 | -0.0902 | -0.5344 | 0.7389 | 0.7478 | -0.0222 | 1.3559 | -0.5987 | -1.4791 | -0.3874 | 0.326 | 0.0797 | 0.1201 | 0.4404 | 0.0423 | 0.441 | 9.6071 | 7.4416 | 27.0986 |
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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 148 through 158 )A148 - 158 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 159 through 166 )A159 - 166 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 167 through 177 )A167 - 177 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 178 through 189 )A178 - 189 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 190 through 197 )A190 - 197 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 198 through 209 )A198 - 209 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 210 through 216 )A210 - 216 | 8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 217 through 229 )A217 - 229 | 9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 230 through 239 )A230 - 239 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 149 through 158 )B149 - 158 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 159 through 171 )B159 - 171 | 12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 172 through 177 )B172 - 177 | 13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 178 through 189 )B | | | | | | | | | | | | | | | | | | | | | | | | | |
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