ソフトウェア | 名称 | バージョン | 分類 |
---|
XDS | | データ削減 | PHENIX | | 精密化 | PDB_EXTRACT | 3.15 | データ抽出 | XSCALE | | データスケーリング | PHASER | | 位相決定 |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: PDB entry 3ONU was used for GII.10 P domain (molecule 1) and recently deposited PDB entry 4X7F for Nano-85 (molecule 2) 解像度: 2.11→47.97 Å / SU ML: 0.23 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 24.17 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.2182 | 2327 | 5 % |
---|
Rwork | 0.1886 | 44237 | - |
---|
obs | 0.1901 | 46564 | 95.77 % |
---|
|
---|
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 |
---|
原子変位パラメータ | Biso max: 96.82 Å2 / Biso mean: 35.8568 Å2 / Biso min: 18.38 Å2 |
---|
精密化ステップ | サイクル: final / 解像度: 2.11→47.97 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 6413 | 0 | 36 | 290 | 6739 |
---|
Biso mean | - | - | 43.46 | 35.27 | - |
---|
残基数 | - | - | - | - | 847 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.002 | 6664 | X-RAY DIFFRACTION | f_angle_d0.701 | 9088 | X-RAY DIFFRACTION | f_chiral_restr0.029 | 1005 | X-RAY DIFFRACTION | f_plane_restr0.004 | 1197 | X-RAY DIFFRACTION | f_dihedral_angle_d13.65 | 2379 | | | | | |
|
---|
Refine LS restraints NCS | Ens-ID | Dom-ID | Auth asym-ID | 数 | Refine-ID | Rms | タイプ |
---|
1 | 1 | A2772 | X-RAY DIFFRACTION | 3.233 | TORSIONAL1 | 2 | C2772 | X-RAY DIFFRACTION | 3.233 | TORSIONAL2 | 1 | B1026 | X-RAY DIFFRACTION | 3.233 | TORSIONAL2 | 2 | D1026 | X-RAY DIFFRACTION | 3.233 | TORSIONAL | | | | | | | |
|
---|
LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 17 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
---|
2.1102-2.1533 | 0.3098 | 125 | 0.2652 | 2382 | 2507 | 89 | 2.1533-2.2001 | 0.2952 | 140 | 0.2688 | 2672 | 2812 | 99 | 2.2001-2.2513 | 0.3011 | 133 | 0.3114 | 2567 | 2700 | 93 | 2.2513-2.3076 | 0.3219 | 132 | 0.2804 | 2503 | 2635 | 94 | 2.3076-2.37 | 0.2673 | 141 | 0.2283 | 2668 | 2809 | 98 | 2.37-2.4397 | 0.2732 | 139 | 0.2335 | 2643 | 2782 | 98 | 2.4397-2.5185 | 0.2515 | 138 | 0.2298 | 2629 | 2767 | 97 | 2.5185-2.6085 | 0.2657 | 142 | 0.218 | 2685 | 2827 | 98 | 2.6085-2.7129 | 0.2637 | 139 | 0.2203 | 2636 | 2775 | 97 | 2.7129-2.8364 | 0.244 | 138 | 0.2086 | 2615 | 2753 | 98 | 2.8364-2.9859 | 0.2374 | 139 | 0.1983 | 2646 | 2785 | 98 | 2.9859-3.1729 | 0.2471 | 138 | 0.1922 | 2621 | 2759 | 97 | 3.1729-3.4178 | 0.2102 | 138 | 0.1807 | 2632 | 2770 | 97 | 3.4178-3.7617 | 0.1868 | 137 | 0.1631 | 2601 | 2738 | 95 | 3.7617-4.3057 | 0.171 | 136 | 0.1465 | 2576 | 2712 | 95 | 4.3057-5.4235 | 0.1497 | 135 | 0.1347 | 2567 | 2702 | 94 | 5.4235-47.9848 | 0.1896 | 137 | 0.164 | 2594 | 2731 | 93 |
|
---|
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) |
---|
1 | 0.2869 | -0.3066 | -0.4879 | 0.4212 | 0.7834 | 1.4596 | -0.1089 | -0.0195 | -0.1032 | 0.0191 | -0.0015 | 0.0771 | 0.1741 | -0.0775 | -0.0007 | 0.2216 | -0.0065 | 0.0434 | 0.2199 | 0.0121 | 0.2727 | 57.8074 | 24.7949 | 29.7469 | 2 | 0.6972 | -0.1893 | -0.1745 | 0.921 | 0.1176 | 0.4689 | -0.0936 | -0.0914 | 0.0077 | 0.0391 | -0.0495 | 0.2124 | 0.0713 | -0.2197 | -0 | 0.2081 | 0.0259 | 0.0397 | 0.2844 | 0.0044 | 0.2242 | 52.4144 | 28.5115 | 41.702 | 3 | 0.9994 | -0.1644 | 0.0366 | 0.7735 | 0.2199 | 0.7379 | -0.0778 | -0.1576 | -0.1519 | 0.1671 | 0.0476 | 0.0751 | 0.2192 | -0.0971 | -0 | 0.2625 | 0.0109 | 0.0657 | 0.259 | 0.0369 | 0.2534 | 59.5029 | 19.0604 | 37.4263 | 4 | 0.9276 | -0.7782 | -0.1185 | 0.7524 | 0.1323 | 0.6286 | -0.0515 | -0.1345 | -0.1206 | 0.0046 | 0.0198 | 0.1331 | -0.1395 | 0.0448 | -0 | 0.2417 | -0.0418 | 0.0342 | 0.2131 | -0.0202 | 0.2525 | 66.4777 | 22.2701 | 15.5294 | 5 | 0.0743 | -0.0266 | -0.1764 | 0.4311 | -0.0526 | 0.9388 | -0.0546 | 0.36 | -0.1421 | -0.1018 | 0.0105 | -0.0937 | 0.1045 | 0.1394 | 0 | 0.2487 | 0.0228 | 0.0085 | 0.2258 | -0.0152 | 0.3353 | 72.4802 | 13.2027 | 17.8441 | 6 | 0.1292 | -0.0432 | -0.2773 | 0.1499 | 0.2076 | 0.6486 | -0.0171 | -0.0402 | -0.1571 | 0.0249 | 0.0983 | 0.0466 | 0.0778 | 0.0598 | -0 | 0.2545 | 0.0112 | -0.003 | 0.2321 | -0.0253 | 0.257 | 70.0084 | 12.9867 | 8.8576 | 7 | 1.1866 | 0.3594 | 0.1733 | 0.1166 | 0.0696 | 0.0312 | 0.3064 | 0.1779 | -0.3159 | -0.6208 | 0.0321 | -0.0579 | -0.1023 | -0.3922 | 0.0191 | 0.5624 | 0.1303 | -0.0287 | 0.5886 | 0.0173 | 0.2628 | 69.4024 | 2.2632 | -13.0094 | 8 | 0.0058 | -0.0048 | -0.0289 | 0.0033 | 0.0112 | 0.0549 | 0.2291 | 0.0696 | -0.0188 | -0.2773 | 0.1479 | 0.0618 | 0.1783 | 0.4112 | 0.0001 | 0.5291 | 0.0215 | -0.0163 | 0.393 | -0.0994 | 0.5015 | 76.1057 | -19.2509 | -7.6349 | 9 | 2.4382 | 0.9197 | -0.2615 | 0.3631 | -0.082 | 0.0761 | 0.0125 | -0.0326 | -0.2622 | -0.1489 | -0.0389 | -0.3682 | -0.2088 | 0.0587 | -0.0733 | 0.4586 | 0.0335 | -0.0096 | 0.3892 | -0.0543 | 0.1625 | 75.2645 | -2.167 | -9.2971 | 10 | 0.0953 | -0.0477 | -0.0612 | 0.0698 | 0.1187 | 0.1624 | 0.2416 | -0.0261 | -0.095 | -0.3195 | -0.258 | 0.6082 | -0.0712 | -0.1739 | -0.0036 | 0.3278 | 0.0624 | 0.0049 | 0.2479 | 0.0005 | 0.4335 | 69.1312 | 2.3579 | -3.5616 | 11 | 0.0583 | -0.0778 | 0.0162 | 0.0782 | -0.029 | 0.1576 | 0.1422 | -0.0372 | -0.354 | 0.4482 | -0.0003 | 0.3131 | 0.2553 | -0.1891 | -0.0003 | 0.2609 | -0.0472 | -0.0206 | 0.2812 | -0.0238 | 0.3862 | 64.3447 | -7.6771 | 0.1193 | 12 | 0.209 | -0.0285 | 0.134 | 0.253 | 0.1454 | 0.081 | -0.0802 | 0.0417 | -0.0794 | -0.032 | 0.0834 | -0.2394 | 0.081 | 0.1299 | 0 | 0.2977 | 0.0285 | 0.0278 | 0.3072 | 0.041 | 0.316 | 74.5737 | -5.0853 | 4.3309 | 13 | 2.1634 | -0.196 | 0.4215 | 0.3817 | -0.0382 | 0.0914 | 0.3445 | 0.127 | -0.2811 | 0.179 | -0.248 | 0.037 | -0.277 | 0.5263 | 0.1218 | 0.4077 | -0.0065 | 0.0687 | 0.3626 | -0.0039 | 0.1519 | 78.3423 | -0.89 | -5.3817 | 14 | 0.4925 | -0.3982 | 0.0757 | 0.4169 | -0.0047 | 0.0231 | 0.3287 | -0.4801 | -0.83 | 0.8652 | 0.2263 | 0.6674 | 0.2005 | -0.5295 | -0.003 | 0.4448 | -0.0302 | -0.059 | 0.4222 | 0.047 | 0.483 | 71.9309 | -18.7348 | -0.6773 | 15 | 0.0335 | 0.049 | 0.0902 | 0.0614 | 0.0906 | 0.0115 | 0.2287 | 0.1764 | -0.1169 | -0.5228 | -0.2596 | 0.5251 | -0.3274 | -0.0289 | 0.0004 | 0.3477 | -0.002 | -0.0452 | 0.2818 | -0.0464 | 0.3436 | 66.4401 | 0.0852 | -4.7414 | 16 | 0.0352 | -0.0848 | -0.0052 | 1.1861 | 0.069 | 0.1106 | 0.253 | 0.0464 | -0.0287 | 0.0027 | -0.259 | 0.9712 | -0.1908 | -0.3336 | 0.0182 | 0.3247 | -0.0144 | -0.0447 | 0.2868 | -0.0566 | 0.2331 | 63.4314 | 10.1318 | -4.5713 | 17 | 0.0161 | -0.0164 | 0.0289 | 0.0606 | 0.0347 | 0.0654 | -0.1572 | 0.0011 | -0.2826 | 0.2651 | -0.1508 | -0.1222 | 0.3443 | 0.0112 | -0.0005 | 0.5018 | 0.0413 | -0.0938 | 0.3972 | -0.0627 | 0.5077 | 70.1365 | -19.3834 | -9.1061 | 18 | 0.2242 | 0.0728 | 0.6955 | 0.2279 | -0.2512 | 1.1222 | -0.0992 | -0.1137 | 0.0736 | -0.0762 | 0.0703 | -0.0382 | -0.1357 | 0.0305 | -0.0018 | 0.2416 | -0.0007 | -0.0177 | 0.234 | -0.0161 | 0.2168 | 69.1064 | 43.1691 | 26.9074 | 19 | 0.3785 | -0.204 | 0.1765 | 1.3734 | -0.489 | 0.381 | -0.0642 | -0.11 | 0.0244 | 0.1402 | -0.0163 | -0.0865 | -0.0624 | 0.1775 | -0 | 0.2194 | 0.0199 | -0.0512 | 0.3147 | 0.003 | 0.2676 | 77.1575 | 37.5268 | 42.9303 | 20 | 0.2326 | -0.2254 | 0.1194 | 0.5895 | -0.1615 | 0.6311 | -0.009 | 0.0031 | 0.2737 | 0.133 | 0.0037 | -0.0715 | -0.2167 | 0.1202 | -0 | 0.3017 | 0.0043 | -0.0579 | 0.2611 | -0.0271 | 0.3166 | 69.4005 | 52.5846 | 32.1582 | 21 | 0.5476 | -0.8255 | 0.0091 | 0.9389 | -0.0493 | 0.2838 | -0.0178 | -0.0401 | 0.1773 | -0.0646 | 0.0195 | -0.1016 | 0.1626 | -0.1041 | 0 | 0.2568 | -0.0407 | -0.0462 | 0.2469 | 0.0362 | 0.2871 | 63.3735 | 44.2005 | 15.5573 | 22 | 0.0308 | -0.1438 | -0.1807 | 0.5173 | 0.2501 | 0.6584 | -0.1746 | 0.2482 | 0.1722 | -0.2076 | 0.26 | 0.1298 | -0.1692 | -0.2985 | 0.0001 | 0.245 | 0.0281 | -0.0005 | 0.269 | 0.0206 | 0.3362 | 57.9342 | 53.1937 | 17.6365 | 23 | 0.1705 | -0.0041 | 0.2408 | 0.1947 | -0.3422 | 0.6391 | -0.0127 | 0.1597 | 0.1896 | -0.0253 | 0.118 | -0.1355 | -0.0142 | -0.121 | 0 | 0.3075 | 0.0234 | -0.0002 | 0.2511 | 0.0144 | 0.3082 | 59.8152 | 53.5003 | 8.8846 | 24 | 1.5997 | 0.2656 | -0.3062 | 0.5847 | 0.0226 | 0.0731 | 0.5512 | 0.6892 | 0.4945 | -0.0395 | 0.0148 | 0.19 | 0.3472 | 0.6554 | 0.043 | 0.7544 | 0.1808 | 0.119 | 0.6338 | 0.0036 | 0.4142 | 60.4237 | 64.2841 | -12.963 | 25 | 0.0222 | 0.0086 | -0.0096 | -0.0021 | -0.0072 | 0.0798 | 0.388 | -0.0333 | 0.4583 | -0.1192 | 0.0842 | -0.1558 | 0.0748 | -0.1909 | -0.0001 | 0.4486 | 0.0514 | 0.066 | 0.3125 | 0.1415 | 0.6128 | 53.7862 | 85.7438 | -7.5868 | 26 | 0.0091 | 0.0225 | 0.0372 | 0.0327 | 0.0207 | 0.0573 | 0.2836 | 0.395 | -0.2317 | -0.1211 | -0.1999 | -0.0802 | 0.1541 | -0.046 | -0.0002 | 0.513 | 0.0958 | 0.0007 | 0.4527 | 0.022 | 0.2958 | 54.5832 | 68.6991 | -9.1369 | 27 | 0.1717 | -0.0269 | 0.0972 | 0.0521 | -0.0847 | 0.1817 | 0.1576 | 0.0141 | -0.0275 | -0.3619 | -0.0859 | -0.5011 | -0.0221 | 0.2096 | 0.0004 | 0.3738 | 0.0458 | 0.0021 | 0.2771 | -0.0023 | 0.4208 | 60.8755 | 63.5027 | -3.436 | 28 | 0.0529 | -0.0092 | 0.0517 | 0.0326 | 0.0155 | 0.069 | -0.0545 | -0.0527 | 0.466 | 0.2075 | 0.1565 | -0.3035 | -0.1933 | 0.1378 | -0.0004 | 0.3089 | -0.0271 | 0.0148 | 0.3178 | -0.0176 | 0.4836 | 66.0541 | 74.331 | -0.1015 | 29 | 0.1815 | 0.0162 | -0.1774 | 0.2627 | -0.1496 | 0.0945 | -0.1247 | 0.0598 | -0.0571 | 0.0601 | 0.2637 | 0.1642 | -0.0639 | -0.0878 | -0.0001 | 0.294 | 0.0039 | -0.0296 | 0.3005 | -0.0404 | 0.349 | 55.2882 | 71.5801 | 4.352 | 30 | 0.3931 | 0.062 | -0.3714 | 0.0129 | -0.0983 | 0.4552 | 0.1395 | 0.3034 | 0.1383 | 0.3025 | 0.045 | -0.4179 | 0.16 | -0.0335 | 0.0001 | 0.337 | 0.0171 | -0.0451 | 0.3524 | -0.0333 | 0.4057 | 54.1403 | 74.9864 | -3.4584 | 31 | 0.2197 | -0.0278 | -0.1389 | 0.0358 | 0.0257 | 0.0779 | 0.0642 | 0.1804 | 0.273 | -0.6076 | -0.0886 | -0.5866 | 0.4196 | 0.1715 | 0.0002 | 0.4228 | 0.021 | 0.0554 | 0.3525 | 0.021 | 0.3584 | 63.398 | 66.4006 | -4.7354 | 32 | 0.165 | -0.115 | 0.1903 | 0.1858 | -0.2011 | 0.2555 | -0.2695 | 0.4722 | 0.0256 | -0.1835 | -0.204 | -0.3276 | 0.09 | 0.0159 | -0.0241 | 0.3378 | -0.0021 | -0.019 | 0.2585 | -0.0892 | 0.3268 | 66.2231 | 48.2597 | -0.5984 | 33 | 0.0237 | 0.0265 | 0.0316 | 0.0551 | 0.0646 | 0.1022 | 0.0586 | -0.3166 | 0.591 | 0.4375 | 0.0802 | -0.4154 | -0.45 | 0.4494 | 0.0138 | 0.4308 | 0.0253 | 0.1326 | 0.4351 | -0.0021 | 0.4482 | 66.3113 | 64.9416 | -8.5705 | 34 | 0.019 | -0.0062 | -0.0332 | 0.0538 | -0.025 | 0.0526 | 0.0925 | -0.0359 | -0.0254 | 0.3839 | 0.0313 | -0.1519 | -0.1739 | 0.0363 | 0.0002 | 0.3797 | 0.026 | 0.0819 | 0.365 | 0.1807 | 0.5704 | 59.9708 | 84.9413 | -8.8728 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
---|
1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 224 through 317 )A0 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 318 through 380 )A0 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 381 through 455 )A0 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 456 through 491 )A0 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 492 through 520 )A0 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 521 through 538 )A0 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 1 through 7 )B0 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 8 through 17 )B0 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 18 through 26 )B0 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 27 through 39 )B0 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 40 through 52 )B0 | 12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 53 through 72 )B0 | 13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 73 through 82 )B | | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|