ソフトウェア | 名称 | バージョン | 分類 |
---|
SCALA | | データスケーリング | REFMAC | 5.8.0103精密化 | PDB_EXTRACT | 3.2 | データ抽出 | MOSFLM | | データ削減 | PHASER | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: 2GTA 解像度: 2.8→30 Å / Cor.coef. Fo:Fc: 0.929 / Cor.coef. Fo:Fc free: 0.911 / SU B: 24.82 / SU ML: 0.214 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.366 / ESU R Free: 0.274 / 詳細: U VALUES : WITH TLS ADDED
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.2537 | 1059 | 4.9 % | RANDOM |
---|
Rwork | 0.2217 | - | - | - |
---|
obs | 0.2232 | 20632 | 98.86 % | - |
---|
|
---|
溶媒の処理 | イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å |
---|
原子変位パラメータ | Biso max: 163.22 Å2 / Biso mean: 46 Å2 / Biso min: 52.95 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -0.22 Å2 | -0.11 Å2 | -0 Å2 |
---|
2- | - | -0.22 Å2 | -0 Å2 |
---|
3- | - | - | 0.72 Å2 |
---|
|
---|
精密化ステップ | サイクル: final / 解像度: 2.8→30 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 2948 | 0 | 4 | 0 | 2952 |
---|
Biso mean | - | - | 90.65 | - | - |
---|
残基数 | - | - | - | - | 375 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.008 | 0.019 | 2984 | X-RAY DIFFRACTION | r_angle_refined_deg1.318 | 1.959 | 3998 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg4.738 | 5 | 367 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg37.257 | 25.556 | 153 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg20.603 | 15 | 554 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg17.319 | 15 | 14 | X-RAY DIFFRACTION | r_chiral_restr0.086 | 0.2 | 439 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 2234 | X-RAY DIFFRACTION | r_mcbond_it0.955 | 4.599 | 1491 | X-RAY DIFFRACTION | r_mcangle_it1.677 | 6.89 | 1849 | X-RAY DIFFRACTION | r_scbond_it1.378 | 4.647 | 1493 | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 2.8→2.872 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.376 | 81 | - |
---|
Rwork | 0.315 | 1505 | - |
---|
all | - | 1586 | - |
---|
obs | - | - | 100 % |
---|
|
---|
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 | 2.4203 | 1.5742 | 0.2543 | 8.4916 | -2.5022 | 1.2113 | 0.0277 | -0.3513 | -0.1058 | 0.8457 | 0.0341 | 0.2503 | -0.0124 | -0.003 | -0.0619 | 0.8204 | -0.2344 | 0.0555 | 0.5724 | 0.1344 | 0.1865 | -23.082 | -25.366 | 14.669 | 2 | 12.9206 | -10.7113 | 1.925 | 15.4752 | 0.4537 | 1.7911 | 0.3147 | -0.5173 | -0.5923 | -0.252 | -0.2017 | 0.8152 | 0.2149 | -0.4739 | -0.113 | 0.1417 | -0.1808 | 0.0096 | 0.3313 | -0.0322 | 0.0838 | -28.397 | -15.491 | -1.721 | 3 | 7.0733 | -0.0242 | 2.3423 | 8.2059 | 0.7927 | 3.6893 | 0.0115 | -0.1671 | -0.0079 | 0.5935 | -0.0337 | -0.1758 | 0.0316 | 0.1686 | 0.0222 | 0.3572 | -0.3213 | -0.0078 | 0.3566 | 0.0056 | 0.0073 | -21.146 | -14.395 | 9.435 | 4 | 0.0164 | 0.0903 | 0.307 | 1.1145 | 3.4294 | 10.6789 | 0.0574 | -0.0505 | -0.0176 | -0.2412 | -0.0016 | -0.0387 | -0.5225 | -0.2554 | -0.0558 | 0.8342 | -0.2702 | -0.0206 | 0.5765 | -0.0739 | 0.6962 | -10.801 | 8.336 | 15.294 | 5 | 6.2496 | -0.112 | 0.0463 | 4.2587 | 1.5666 | 4.7568 | -0.3072 | -0.3897 | 0.2487 | 0.7642 | 0.0196 | -0.5509 | -0.4652 | -0.2223 | 0.2877 | 0.6795 | -0.3134 | -0.0471 | 0.4901 | -0.1282 | 0.2412 | -22.105 | -0.715 | 14.552 | 6 | 10.214 | -8.6422 | -1.9515 | 14.722 | -0.2263 | 1.9133 | 0.1184 | -0.5833 | 0.4864 | 0.027 | -0.1198 | -0.9801 | -0.2729 | 0.5267 | 0.0014 | 0.1168 | -0.1782 | -0.0269 | 0.3537 | 0.0603 | 0.0849 | -15.721 | -11.465 | -1.06 | 7 | 5.6205 | 0.2298 | -1.0971 | 10.584 | -1.7768 | 3.5009 | -0.0481 | -0.127 | 0.1162 | 0.6377 | 0.121 | 0.5671 | -0.071 | -0.08 | -0.0729 | 0.3699 | -0.3111 | 0.0307 | 0.388 | -0.0289 | 0.0491 | -26.261 | -11.829 | 10.085 | 8 | 3.9505 | 1.4211 | -10.8465 | 0.5656 | -4.0297 | 30.152 | 0.0168 | -0.2559 | 0.1616 | -0.1473 | 0.0491 | -0.035 | 0.4026 | 0.5071 | -0.0659 | 0.8478 | -0.2155 | 0.0819 | 0.6353 | 0.0304 | 0.959 | -35.28 | -35.956 | 16.463 | 9 | 16.598 | -5.0694 | 4.7929 | 6.4896 | -0.1964 | 7.9868 | -0.0501 | 1.0035 | 0.2159 | -0.6484 | -0.3569 | -0.5204 | 0.4345 | 0.3006 | 0.4071 | 0.1877 | -0.0822 | 0.1259 | 0.7228 | -0.0105 | 0.0899 | -11.753 | -18.386 | -27.623 | 10 | 6.2403 | -5.9711 | 0.6431 | 13.6439 | 4.5375 | 3.4261 | -0.5565 | 0.1929 | 0.4865 | 0.2321 | 0.9646 | -1.1262 | -0.2611 | 0.7317 | -0.4081 | 0.2165 | -0.2071 | -0.0161 | 0.4688 | 0.028 | 0.1704 | -16.927 | -10.844 | -10.965 | 11 | 5.1448 | -0.7253 | 1.4264 | 5.5672 | -0.5579 | 2.9703 | 0.2137 | 0.7926 | -0.0561 | -0.0715 | -0.2972 | 0.1683 | 0.0272 | 0.0107 | 0.0835 | 0.0984 | -0.151 | 0.0234 | 0.7094 | -0.0386 | 0.0318 | -22.784 | -14.366 | -20.92 | 12 | 5.1452 | 1.0524 | 10.9373 | 0.7604 | 2.6539 | 23.6155 | 0.2428 | 0.0216 | -0.07 | -0.2983 | 0.1958 | -0.5246 | 0.1288 | 0.1289 | -0.4387 | 0.5411 | 0.014 | 0.0575 | 0.7803 | -0.0553 | 0.7942 | -48.925 | -13.317 | -28.359 | 13 | 8.9311 | 1.8682 | -1.6267 | 5.7865 | -0.4213 | 6.7307 | -0.0044 | 0.5452 | -0.1655 | -0.4583 | -0.2446 | 0.4791 | -0.2005 | -0.2885 | 0.2491 | 0.1791 | -0.0989 | -0.1175 | 0.8271 | 0.0583 | 0.0961 | -33.533 | -7.263 | -26.601 | 14 | 4.6672 | -6.4801 | -1.2777 | 19.5683 | -0.9812 | 2.8143 | -0.2491 | 0.1383 | -0.3151 | 0.0545 | 0.4739 | 0.5153 | 0.347 | -0.4879 | -0.2248 | 0.1126 | -0.1737 | 0.0103 | 0.307 | -0.0168 | 0.0864 | -27.58 | -16.645 | -10.227 | 15 | 6.9489 | -1.1024 | -2.4764 | 6.9826 | -1.4207 | 4.4539 | 0.2351 | 0.725 | 0.1815 | -0.3076 | -0.1962 | -0.1764 | -0.1688 | -0.2272 | -0.0388 | 0.1131 | -0.1672 | -0.0184 | 0.6645 | 0.0351 | 0.0396 | -23.078 | -10.467 | -21.575 | 16 | 1.5129 | 1.1189 | -4.7369 | 0.8431 | -3.5473 | 14.9691 | 0.0876 | 0.1299 | 0.1381 | 0.0033 | 0.1295 | 0.0377 | -0.0815 | -0.4126 | -0.2171 | 0.3489 | 0.0984 | 0.166 | 0.7829 | -0.0806 | 0.6318 | 2.173 | -12.794 | -27.224 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Auth seq-ID |
---|
1 | X-RAY DIFFRACTION | 1 | A1 - 25 | 2 | X-RAY DIFFRACTION | 2 | A26 - 49 | 3 | X-RAY DIFFRACTION | 3 | A50 - 95 | 4 | X-RAY DIFFRACTION | 4 | A96 - 103 | 5 | X-RAY DIFFRACTION | 5 | B1 - 25 | 6 | X-RAY DIFFRACTION | 6 | B26 - 63 | 7 | X-RAY DIFFRACTION | 7 | B64 - 96 | 8 | X-RAY DIFFRACTION | 8 | B97 - 103 | 9 | X-RAY DIFFRACTION | 9 | C1 - 23 | 10 | X-RAY DIFFRACTION | 10 | C24 - 49 | 11 | X-RAY DIFFRACTION | 11 | C50 - 96 | 12 | X-RAY DIFFRACTION | 12 | C97 - 103 | 13 | X-RAY DIFFRACTION | 13 | D1 - 25 | 14 | X-RAY DIFFRACTION | 14 | D26 - 49 | 15 | X-RAY DIFFRACTION | 15 | D50 - 95 | 16 | X-RAY DIFFRACTION | 16 | D96 - 103 | | | | | | | | | | | | | | | | |
|
---|