ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (phenix.refine: 1.7.2_869)精密化 | Blu-Ice | | 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 / 解像度: 3.3→42.864 Å / SU ML: 0.98 / σ(F): 0 / 位相誤差: 29.14 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2875 | 1190 | 5.19 % |
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Rwork | 0.2486 | - | - |
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obs | 0.2506 | 22945 | 95.76 % |
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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: 39.442 Å2 / ksol: 0.311 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- | 21.1021 Å2 | -0 Å2 | 14.7112 Å2 |
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2- | - | -8.5416 Å2 | 0 Å2 |
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3- | - | - | -8.5922 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 3.3→42.864 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 9708 | 0 | 114 | 0 | 9822 |
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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_d0.022 | 9996 | X-RAY DIFFRACTION | f_angle_d1.664 | 13416 | X-RAY DIFFRACTION | f_dihedral_angle_d14.332 | 3932 | X-RAY DIFFRACTION | f_chiral_restr0.089 | 1492 | X-RAY DIFFRACTION | f_plane_restr0.006 | 1688 | | | | | |
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Refine LS restraints NCS | Ens-ID | Dom-ID | Auth asym-ID | 数 | Refine-ID | タイプ | Rms dev position (Å) |
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1 | 1 | A2342 | X-RAY DIFFRACTION | POSITIONAL | 1 | 2 | B2342 | X-RAY DIFFRACTION | POSITIONAL0.063 | 1 | 3 | C2342 | X-RAY DIFFRACTION | POSITIONAL0.054 | 1 | 4 | D2342 | X-RAY DIFFRACTION | POSITIONAL0.061 | | | | | | | | |
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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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3.3-3.4321 | 0.3617 | 127 | 0.3492 | 2325 | X-RAY DIFFRACTION | 94 | 3.4321-3.5882 | 0.3548 | 139 | 0.3214 | 2468 | X-RAY DIFFRACTION | 98 | 3.5882-3.7773 | 0.3473 | 117 | 0.2949 | 2430 | X-RAY DIFFRACTION | 97 | 3.7773-4.0138 | 0.3191 | 121 | 0.2883 | 2402 | X-RAY DIFFRACTION | 95 | 4.0138-4.3234 | 0.281 | 124 | 0.2539 | 2360 | X-RAY DIFFRACTION | 94 | 4.3234-4.758 | 0.2656 | 137 | 0.2188 | 2464 | X-RAY DIFFRACTION | 97 | 4.758-5.4453 | 0.2391 | 141 | 0.2157 | 2405 | X-RAY DIFFRACTION | 96 | 5.4453-6.856 | 0.3403 | 158 | 0.2448 | 2430 | X-RAY DIFFRACTION | 96 | 6.856-42.8678 | 0.2241 | 126 | 0.2039 | 2471 | X-RAY DIFFRACTION | 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 | 5.0854 | -1.7345 | -0.2709 | 3.4782 | 0.1106 | 3.1637 | 1.2528 | 0.1888 | 0.983 | -0.6066 | 0.2878 | -1.7151 | -0.4238 | 1.3513 | -0.4438 | 0.3479 | 0.1827 | -0.8567 | 1.0978 | -0.2789 | 0.7254 | -34.89 | 112.091 | 77.5751 | 2 | 9.086 | -1.1635 | -6.6794 | 1.6581 | -0.5227 | 9.6776 | 0.8854 | 1.4278 | 0.1781 | -0.9492 | -0.3227 | -0.2597 | 1.0254 | 2.2441 | -0.8296 | 1.4048 | 0.1372 | -0.0357 | 1.623 | -0.1731 | 0.891 | -21.5238 | 111.6272 | 54.0176 | 3 | 6.612 | -3.5163 | -3.7359 | 3.2386 | 2.1508 | 4.9256 | 0.5216 | 0.9048 | -0.3602 | -1.0929 | 0.4385 | -0.8468 | 0.8212 | 1.0173 | -0.5738 | 0.5165 | 0.5267 | 0.0451 | 1.7555 | -0.626 | 0.6707 | -26.0797 | 113.099 | 44.9568 | 4 | 2.5348 | 1.5794 | -0.0985 | 1.559 | 1.6825 | 3.991 | 0.1724 | -0.0147 | 0.0322 | -0.1401 | 0.3865 | -1.0917 | -0.4555 | 0.9225 | -0.248 | -0.9816 | 0.4797 | -1.0197 | 0.8676 | 0.0216 | 0.2892 | -40.5059 | 104.8309 | 66.441 | 5 | 3.4088 | -1.0893 | -3.441 | 3.7014 | 3.6803 | 6.2708 | 0.0374 | 0.3405 | -0.0957 | -0.5634 | -0.0945 | -0.8663 | 1.1772 | 0.3467 | 0.2905 | 0.9217 | 0.2212 | 0.0205 | 0.7196 | 0.1182 | 0.6397 | -43.0698 | 87.5019 | 38.3545 | 6 | 4.9331 | -0.6701 | -4.6322 | 4.1082 | 3.6614 | 7.4394 | -0.3513 | -0.0712 | -0.6666 | 0.2255 | 0.0893 | -0.9836 | 0.3753 | 1.5024 | 0.146 | 0.6372 | 0.2275 | -0.1683 | 0.8827 | 0.0506 | 0.6957 | -41.6378 | 93.5466 | 57.9005 | 7 | 2.3467 | -0.0303 | 0.796 | 1.4658 | 0.4109 | 2.5681 | -0.2663 | -0.1889 | 0.0272 | -0.4534 | 0.4544 | 0.3612 | 0.0154 | -0.3782 | -0.1565 | 0.5922 | -0.0823 | -0.2998 | 0.6561 | 0.0209 | 0.5614 | -54.3082 | 111.1635 | 75.9785 | 8 | 1.4037 | -1.5102 | 0.9144 | 4.9564 | -0.0874 | 3.0114 | 0.2193 | -0.7455 | -0.3224 | 0.9859 | -0.029 | 0.1339 | 0.1223 | 0.0522 | -0.2783 | 0.9555 | -0.1975 | -0.3144 | 1.1842 | -0.13 | 0.5902 | -57.2708 | 132.8333 | 92.0943 | 9 | 7.2284 | -0.1497 | 0.4778 | 4.9468 | -0.9685 | 2.9738 | 0.3642 | 0.1442 | 0.1136 | 0.588 | -0.2078 | 0.1502 | 0.6091 | 0.1061 | -0.1813 | 0.4988 | -0.0078 | -0.2453 | 0.8092 | -0.1835 | 0.6583 | -51.9342 | 118.9869 | 86.2887 | 10 | 3.5889 | -0.4172 | -1.6041 | 5.9513 | 0.1995 | 3.9128 | 0.2715 | 0.1377 | -0.4733 | -0.5209 | -0.172 | 0.6022 | 0.3601 | -0.415 | -0.0518 | 0.2975 | 0.0588 | -0.071 | 0.5613 | -0.0548 | 0.5744 | -58.3255 | 129.8034 | 58.4975 | 11 | 1.3129 | 2.441 | 1.3034 | 5.7281 | 4.5672 | 5.7799 | 1.2787 | 1.3809 | -1.3321 | -0.5845 | -0.774 | 1.2483 | 0.4482 | -0.1937 | -0.2343 | 1.0814 | 0.3625 | -0.824 | 1.6987 | -0.6782 | 1.3747 | -59.056 | 106.4495 | 44.7916 | 12 | 4.0624 | 1.3201 | 2.8752 | 4.5244 | 5.5296 | 8.6459 | 0.1041 | 0.7662 | -1.0359 | -0.2519 | -0.6945 | 0.9542 | 0.2237 | -0.927 | -0.046 | -0.5629 | 0.05 | -1.9124 | 1.1422 | -0.195 | -0.5896 | -51.4653 | 99.595 | 44.9758 | 13 | 0.8754 | -0.1329 | -1.0718 | 3.5039 | 2.0611 | 2.0723 | 0.2027 | 0.2221 | -0.7754 | -0.3138 | 0.0414 | 0.5506 | -0.0233 | -0.225 | -0.1242 | 0.489 | 0.0895 | -0.12 | 0.7716 | -0.0881 | 0.6278 | -46.6699 | 125.6276 | 51.0795 | 14 | 1.5639 | -1.1488 | -1.3254 | 4.0189 | 5.7195 | 8.0978 | 0.0066 | 0.457 | -0.6333 | -1.877 | -0.1499 | -0.2858 | -0.0643 | 0.2347 | 0.5239 | 1.3763 | 0.0898 | 0.228 | 0.719 | -0.2826 | 0.9602 | -27.5159 | 111.1347 | 28.4076 | 15 | 5.3085 | -4.2567 | -2.3165 | 2.153 | 8.7726 | 2.2898 | 0.3737 | 0.6103 | -0.4314 | -1.5077 | -0.698 | 0.6326 | -0.5196 | -0.0507 | 0.4428 | 0.8843 | 0.0979 | -0.0515 | 0.5776 | -0.0036 | 0.4519 | -39.0167 | 124.1361 | 39.2301 | 16 | 2.3731 | -1.2658 | -0.0914 | 3.1173 | 0.2288 | 3.3676 | -0.0049 | -0.4598 | 0.2462 | 0.0208 | -0.1382 | -0.9625 | -0.4884 | 0.9408 | 0.1844 | 0.4525 | -0.1276 | -0.143 | 0.5142 | -0.1263 | 0.7751 | -40.7054 | 134.7114 | 65.3059 | 17 | 2.6539 | -0.9197 | 1.0391 | 2.8262 | -0.6332 | 4.1201 | -0.0467 | 0.1653 | 0.6922 | 0.1575 | 0.0252 | 0.1173 | -0.9198 | -0.4213 | 0.2324 | 1.0234 | -0.0325 | -0.5919 | 1.8266 | -0.6934 | 0.3714 | -50.82 | 138.8876 | 90.1859 | 18 | 2.6038 | 0.2834 | 0.1821 | 2.6999 | -0.0957 | 5.9066 | 0.1967 | -0.8142 | 0.5188 | 0.4178 | 0.0947 | -0.0469 | -0.9221 | 0.246 | -0.071 | 0.3797 | 0.136 | -0.1445 | 0.7749 | -0.18 | 0.7344 | -49.3315 | 138.9223 | 74.3086 | 19 | 4.7006 | 0.0684 | 2.1007 | 3.701 | -0.8053 | 2.8256 | -0.0495 | -0.2289 | 0.6339 | 0.4736 | 0.2693 | -1.3214 | -0.8779 | 0.6995 | -0.1262 | 0.8743 | -0.1695 | 0.0134 | 0.894 | -0.1473 | 0.6928 | -21.8225 | 95.0376 | -6.3197 | 20 | 2.8017 | 2.6785 | 0.5764 | 3.2007 | 2.5073 | 6.5475 | 0.1734 | -0.4596 | 0.5437 | 0.9285 | 0.8426 | -0.2805 | -1.6632 | 0.4052 | -0.7488 | 1.5065 | -0.1497 | 0.0062 | 1.2811 | -0.1806 | 1.1238 | -15.7852 | 103.7418 | 18.6115 | 21 | 2.2106 | 2.9805 | 0.8347 | 7.295 | 5.3908 | 6.5027 | 0.906 | -0.0332 | 0.4506 | 0.6134 | 0.0429 | -0.1744 | -0.9132 | 0.5952 | -0.5257 | 1.1494 | 0.0766 | -0.1501 | 0.9286 | -0.3675 | 0.741 | -18.8322 | 98.919 | 27.1159 | 22 | 1.7702 | -0.0082 | 0.5253 | 1.7696 | 1.9341 | 2.5112 | -0.0984 | -0.4084 | 0.0557 | -0.6638 | 0.0046 | -0.5894 | -0.5183 | 0.4685 | 0.112 | 1.0341 | 0.0093 | -0.0874 | 0.6644 | -0.0318 | 0.5561 | -32.174 | 95.2762 | 3.7305 | 23 | 0.8783 | 0.4296 | 0.3794 | 0.7879 | 1.2137 | 4.1545 | 0.9673 | -0.5993 | 0.3096 | 0.811 | 0.283 | 0.2277 | -1.2638 | -0.4719 | -0.815 | 0.6806 | 0.349 | -0.2245 | 0.7894 | 0.1795 | 0.4725 | -49.5085 | 103.7766 | 30.5158 | 24 | 3.8116 | 0.7074 | -2.3941 | 5.6168 | 3.5802 | 8.825 | -0.4608 | -0.0973 | 0.1941 | 0.1386 | -0.4682 | 0.0088 | -1.2298 | 0.5593 | 0.4016 | 0.5167 | 0.1626 | -0.1983 | 0.4645 | -0.0423 | 0.4924 | -42.1004 | 101.6838 | 11.5753 | 25 | 2.6981 | 0.48 | 0.4045 | 1.8754 | 0.2194 | 1.575 | 0.1496 | -0.1613 | -0.2239 | -0.031 | -0.3236 | -0.0133 | -0.3214 | 0.2925 | 0.1564 | 0.5188 | 0.0722 | -0.0692 | 0.6484 | -0.0365 | 0.3696 | -35.8267 | 81.4651 | -7.0788 | 26 | 1.1148 | -0.5526 | -0.24 | 3.8098 | -0.7632 | 1.292 | -0.2277 | 0.7558 | 0.1448 | -0.8238 | -0.061 | 0.1509 | -0.0317 | -0.0678 | 0.1034 | 0.8037 | -0.1797 | -0.037 | 1.3536 | -0.3478 | 0.9283 | -20.2242 | 65.3807 | -22.4459 | 27 | 7.458 | 2.011 | -0.3904 | 5.7681 | -0.1638 | 1.3513 | 0.2697 | -0.0356 | 0.4754 | -0.6016 | 0.1099 | -0.7179 | -0.6243 | 0.7861 | -0.1257 | 0.7324 | -0.1656 | 0.0849 | 0.6275 | -0.1909 | 0.4122 | -27.3446 | 78.4204 | -16.6802 | 28 | 4.7387 | -1.6097 | 0.9694 | 5.2888 | -0.8544 | 3.3675 | -0.4498 | -0.5379 | -0.4317 | 0.8467 | 0.3306 | 0.0333 | 0.3025 | -0.3093 | 0.0076 | 0.9678 | 0.1153 | -0.2658 | 0.6772 | -0.0808 | 0.6556 | -26.8673 | 64.639 | 10.6652 | 29 | 3.9968 | -0.9034 | 0.6753 | 3.4538 | 0.1118 | 0.1402 | -0.5612 | 0.1688 | -0.0455 | 0.6925 | 0.9106 | 0.5625 | -0.2369 | -0.3681 | -0.0425 | 1.3804 | 0.2251 | 0.0999 | 0.9444 | 0.0887 | 1.6716 | -46.2306 | 79.042 | 22.996 | 30 | 2.1236 | -0.3681 | -6.7077 | 3.6123 | 1.5336 | 9.0831 | -0.2557 | 0.118 | -1.2274 | 0.5465 | -0.1561 | -0.0808 | 0.2483 | -0.1735 | 0.3547 | 0.4203 | 0.103 | 0.0205 | 0.6227 | 0.1339 | 0.7467 | -46.2388 | 89.2646 | 23.3476 | 31 | 2.596 | -1.16 | 0.3912 | 1.0779 | 1.1268 | 2.8452 | 0.0805 | -0.442 | 0.2194 | 0.2734 | 0.5345 | 0.5553 | 0.3932 | -0.4178 | -0.4094 | 0.8341 | 0.1787 | -0.0449 | 0.7234 | -0.1388 | 0.6444 | -23.0956 | 75.685 | 19.1556 | 32 | 0.5903 | 0.1499 | -0.6237 | 2.6525 | 1.89 | 1.77 | -0.0526 | -0.7826 | 0.3382 | 2.5693 | 0.2608 | 0.541 | -1.1158 | -0.1433 | -0.4954 | 0.252 | 1.7468 | -0.1604 | 1.2001 | -0.3311 | 0.8963 | -23.6476 | 98.4338 | 43.1613 | 33 | 5.6005 | -4.4052 | -4.3659 | 9.6242 | 2.6074 | 5.4798 | 0.1939 | -0.4906 | -0.4433 | 1.196 | 0.0375 | 0.7664 | 0.4239 | 0.2045 | 0.1689 | 0.642 | 0.1725 | -0.382 | 1.1989 | -0.2107 | 0.3968 | -20.4944 | 81.7459 | 31.7139 | 34 | 0.4689 | 0.2798 | 0.7211 | 2.5106 | -0.2988 | 1.6947 | -0.2255 | -0.2286 | 0.5796 | 0.3339 | 0.3818 | -0.9067 | 0.109 | 1.1131 | -0.0197 | 0.5928 | 0.2505 | -0.2027 | 0.9047 | -0.2974 | 0.9569 | -10.7906 | 74.7638 | 6.1747 | 35 | 1.9075 | 0.3185 | 1.1605 | 2.8236 | -1.1393 | 2.9413 | 0.4823 | -0.1204 | -0.427 | 0.0867 | -0.013 | -0.7587 | 0.7097 | 0.3248 | -0.0505 | 1.1193 | -0.3476 | 0.092 | 1.4362 | -0.318 | 0.802 | -11.5794 | 65.7462 | -19.4561 | 36 | 4.1891 | 0.8899 | -0.8268 | 3.3174 | -2.0235 | 4.3675 | -0.6081 | -0.0231 | -0.098 | -0.4971 | 0.6844 | -0.8602 | 0.8708 | 1.1458 | -0.0834 | 0.9299 | 0.004 | -0.0956 | 1.0254 | -0.4668 | 0.6058 | -12.3688 | 66.0108 | -3.5388 |
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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 24:95)2 | X-RAY DIFFRACTION | 2 | (chain A and resid 96:112)3 | X-RAY DIFFRACTION | 3 | (chain A and resid 113:133)4 | X-RAY DIFFRACTION | 4 | (chain A and resid 134:172)5 | X-RAY DIFFRACTION | 5 | (chain A and resid 173:201)6 | X-RAY DIFFRACTION | 6 | (chain A and resid 210:235)7 | X-RAY DIFFRACTION | 7 | (chain A and resid 236:277)8 | X-RAY DIFFRACTION | 8 | (chain A and resid 278:288)9 | X-RAY DIFFRACTION | 9 | (chain A and resid 289:333)10 | X-RAY DIFFRACTION | 10 | (chain B and resid 24:95)11 | X-RAY DIFFRACTION | 11 | (chain B and resid 96:112)12 | X-RAY DIFFRACTION | 12 | (chain B and resid 113:133)13 | X-RAY DIFFRACTION | 13 | (chain B and resid 134:172)14 | X-RAY DIFFRACTION | 14 | (chain B and resid 173:201)15 | X-RAY DIFFRACTION | 15 | (chain B and resid 210:235)16 | X-RAY DIFFRACTION | 16 | (chain B and resid 236:277)17 | X-RAY DIFFRACTION | 17 | (chain B and resid 278:288)18 | X-RAY DIFFRACTION | 18 | (chain B and | | | | | | | | | | | | | | | | | |
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