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: 4x1w 解像度: 1.6→48.22 Å / SU ML: 0.17 / 交差検証法: FREE R-VALUE / σ(F): 1.22 / 位相誤差: 17.95 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.1845 | 7012 | 4.99 % |
---|
Rwork | 0.1545 | 133427 | - |
---|
obs | 0.1561 | 140439 | 93.31 % |
---|
|
---|
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: 75.88 Å2 / Biso mean: 18.7441 Å2 / Biso min: 7.31 Å2 |
---|
精密化ステップ | サイクル: final / 解像度: 1.6→48.22 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 4846 | 0 | 51 | 663 | 5560 |
---|
Biso mean | - | - | 23.74 | 26.66 | - |
---|
残基数 | - | - | - | - | 666 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.005 | 5060 | X-RAY DIFFRACTION | f_angle_d1.081 | 6954 | X-RAY DIFFRACTION | f_chiral_restr0.042 | 788 | X-RAY DIFFRACTION | f_plane_restr0.005 | 919 | X-RAY DIFFRACTION | f_dihedral_angle_d10.92 | 1750 | | | | | |
|
---|
Refine LS restraints NCS | Ens-ID | Dom-ID | Auth asym-ID | 数 | Refine-ID | Rms | タイプ |
---|
1 | 1 | A3576 | X-RAY DIFFRACTION | 6.021 | TORSIONAL1 | 2 | B3576 | X-RAY DIFFRACTION | 6.021 | TORSIONAL | | | |
|
---|
LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
---|
1.6-1.6182 | 0.2961 | 221 | 0.2447 | 4422 | 4643 | 93 | 1.6182-1.6372 | 0.3154 | 235 | 0.2428 | 4446 | 4681 | 93 | 1.6372-1.6572 | 0.2782 | 232 | 0.2402 | 4389 | 4621 | 92 | 1.6572-1.6782 | 0.2829 | 224 | 0.2344 | 4157 | 4381 | 89 | 1.6782-1.7003 | 0.2565 | 231 | 0.2229 | 4414 | 4645 | 92 | 1.7003-1.7235 | 0.2213 | 235 | 0.2082 | 4474 | 4709 | 95 | 1.7235-1.7482 | 0.2285 | 240 | 0.199 | 4613 | 4853 | 95 | 1.7482-1.7743 | 0.2285 | 238 | 0.2041 | 4438 | 4676 | 94 | 1.7743-1.802 | 0.2522 | 237 | 0.1906 | 4520 | 4757 | 95 | 1.802-1.8315 | 0.2205 | 236 | 0.1847 | 4476 | 4712 | 95 | 1.8315-1.8631 | 0.2121 | 231 | 0.1741 | 4549 | 4780 | 95 | 1.8631-1.897 | 0.2059 | 235 | 0.1686 | 4493 | 4728 | 94 | 1.897-1.9335 | 0.1641 | 231 | 0.1584 | 4401 | 4632 | 93 | 1.9335-1.973 | 0.1748 | 233 | 0.1539 | 4452 | 4685 | 93 | 1.973-2.0159 | 0.1958 | 226 | 0.1637 | 4262 | 4488 | 89 | 2.0159-2.0627 | 0.1922 | 241 | 0.158 | 4554 | 4795 | 95 | 2.0627-2.1143 | 0.1966 | 237 | 0.1556 | 4496 | 4733 | 95 | 2.1143-2.1715 | 0.1973 | 238 | 0.1526 | 4520 | 4758 | 95 | 2.1715-2.2354 | 0.1647 | 247 | 0.1403 | 4575 | 4822 | 95 | 2.2354-2.3075 | 0.159 | 235 | 0.1377 | 4489 | 4724 | 95 | 2.3075-2.39 | 0.1739 | 243 | 0.1383 | 4526 | 4769 | 94 | 2.39-2.4857 | 0.1743 | 226 | 0.1426 | 4405 | 4631 | 93 | 2.4857-2.5988 | 0.1702 | 228 | 0.143 | 4304 | 4532 | 89 | 2.5988-2.7358 | 0.1584 | 243 | 0.144 | 4484 | 4727 | 95 | 2.7358-2.9072 | 0.1762 | 235 | 0.1443 | 4534 | 4769 | 95 | 2.9072-3.1317 | 0.1833 | 233 | 0.142 | 4476 | 4709 | 94 | 3.1317-3.4467 | 0.1828 | 230 | 0.1454 | 4427 | 4657 | 93 | 3.4467-3.9453 | 0.1581 | 228 | 0.1436 | 4281 | 4509 | 90 | 3.9453-4.9698 | 0.1552 | 233 | 0.1223 | 4445 | 4678 | 93 | 4.9698-48.2427 | 0.1571 | 230 | 0.1409 | 4405 | 4635 | 92 |
|
---|
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 | 1.2623 | -1.6137 | -0.3246 | 5.8276 | 4.4594 | 5.0611 | -0.1192 | -0.075 | -0.036 | 0.4284 | 0.1439 | -0.0357 | 0.1889 | -0.0502 | -0.0336 | 0.1157 | 0.0081 | 0.0003 | 0.0934 | 0.0254 | 0.11 | -36.4833 | 27.1939 | -33.1228 | 2 | 1.0619 | -0.2027 | -0.2266 | 2.1741 | 0.522 | 0.4728 | -0.05 | 0.0453 | -0.1575 | -0.0158 | 0.0602 | 0.3981 | 0.0612 | -0.1034 | -0.0095 | 0.0816 | 0.0035 | -0.0104 | 0.12 | 0.0046 | 0.1689 | -43.0261 | 18.1286 | -38.5683 | 3 | 4.26 | -1.4108 | -3.1233 | 1.8987 | 1.5288 | 3.9975 | -0.1583 | -0.0531 | -0.2657 | 0.0244 | -0.0398 | 0.372 | 0.226 | -0.0686 | 0.2146 | 0.1223 | -0.0122 | -0.0409 | 0.0932 | 0.0049 | 0.2179 | -36.0463 | -0.8195 | -47.4016 | 4 | 2.5412 | 1.4817 | 1.3833 | 5.455 | -1.6511 | 2.9519 | 0.0619 | 0.4152 | -0.3356 | -0.4648 | -0.0148 | -0.0661 | 0.158 | 0.274 | -0.0504 | 0.0957 | 0.0306 | -0.0517 | 0.1582 | -0.055 | 0.1782 | -34.4542 | 11.8916 | -53.8896 | 5 | 0.7067 | -0.5999 | 0.0434 | 0.9521 | 0.0021 | 0.6025 | 0.036 | 0.0265 | -0.1372 | -0.1265 | -0.0547 | 0.2517 | 0.0873 | -0.1112 | 0.0055 | 0.1071 | -0.0159 | -0.0311 | 0.1005 | -0.0175 | 0.1449 | -32.1474 | 5.2088 | -49.8187 | 6 | 0.8727 | -0.3057 | -0.5409 | 1.0068 | 0.2745 | 1.0069 | 0.0314 | 0.0436 | -0.0212 | -0.1484 | -0.063 | 0.2331 | -0.0981 | -0.1117 | 0.0166 | 0.1105 | 0.0093 | -0.0406 | 0.1005 | 0.0025 | 0.1619 | -39.8295 | 23.9952 | -46.8212 | 7 | 1.9146 | -1.059 | -0.0099 | 1.1716 | 0.4344 | 1.3261 | 0.0986 | -0.1231 | 0.1145 | 0.066 | 0.1102 | 0.3282 | -0.187 | -0.3136 | -0.1716 | 0.0938 | 0.0088 | 0.0033 | 0.1227 | -0.0016 | 0.2094 | -41.2954 | 25.413 | -35.558 | 8 | 1.5205 | -0.2974 | 1.0215 | 1.7002 | 0.671 | 2.6288 | -0.0103 | -0.0147 | 0.1091 | -0.0379 | 0.0261 | 0.2914 | -0.2697 | -0.079 | -0.0236 | 0.1269 | 0.0313 | 0.0023 | 0.1107 | 0.007 | 0.1811 | -44.8712 | 37.6912 | -36.4818 | 9 | 1.5767 | 0.1276 | -0.8049 | 0.5862 | -0.1336 | 2.0578 | -0.0012 | 0.0435 | 0.0209 | 0.0577 | -0.0158 | 0.0236 | -0.0761 | -0.1216 | 0.0255 | 0.0883 | 0.0041 | 0.004 | 0.0794 | -0.0039 | 0.0808 | -23.3418 | 18.8495 | -22.5556 | 10 | 4.9208 | 0.1322 | -0.015 | 3.2066 | 1.7548 | 5.6184 | -0.0183 | 0.1597 | 0.0278 | -0.3921 | 0.0444 | -0.2313 | 0.0704 | 0.1476 | 0.0085 | 0.1322 | 0.008 | 0.0344 | 0.1249 | 0.0306 | 0.0685 | -6.837 | 6.8453 | -49.7145 | 11 | 0.4341 | 0.024 | -0.1892 | 0.7392 | 0.015 | 1.3513 | 0.0013 | 0.034 | 0.0157 | -0.0138 | 0.0133 | -0.0273 | 0.0084 | 0.0492 | -0.0135 | 0.0848 | 0.0016 | 0.0157 | 0.1012 | 0.0053 | 0.1069 | -11.3556 | 10.6203 | -38.7043 | 12 | 0.8607 | -0.052 | 0.5997 | 1.3375 | 1.9501 | 3.4961 | -0.0136 | -0.1145 | -0.0288 | 0.1391 | -0.0464 | 0.0604 | 0.2337 | -0.0947 | 0.07 | 0.1042 | 0.0031 | 0.0254 | 0.0836 | 0.0307 | 0.0908 | -18.4059 | 8.9965 | -20.8882 | 13 | 1.0308 | -0.4066 | -0.4402 | 0.6264 | 0.2289 | 1.5207 | -0.1131 | -0.0585 | -0.1175 | 0.0607 | -0.0199 | 0.1029 | 0.1187 | -0.1073 | 0.1026 | 0.1079 | -0.0137 | 0.0177 | 0.1053 | -0.0035 | 0.0968 | -26.8403 | 15.8044 | -13.5147 | 14 | 4.5709 | 1.6117 | 0.7957 | 3.1787 | -1.7264 | 4.4436 | -0.0086 | -0.3453 | 0.0499 | 0.2698 | -0.1559 | -0.0235 | -0.0343 | -0.0997 | 0.1882 | 0.1619 | 0.0298 | 0.0444 | 0.1553 | -0.0389 | 0.0823 | -29.2559 | 17.4053 | -3.2979 |
|
---|
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 238 through 260 )A0 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 261 through 297 )A0 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 298 through 334 )A0 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 335 through 354 )A0 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 355 through 436 )A0 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 437 through 476 )A0 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 477 through 510 )A0 | 8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 511 through 569 )A0 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 236 through 297 )B0 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 298 through 314 )B0 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 315 through 436 )B0 | 12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 437 through 476 )B0 | 13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 477 through 551 )B | | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|