ソフトウェア | 名称 | バージョン | 分類 |
---|
SCALEPACK | | データスケーリング | MOLREP | 11.0.02位相決定 | PHENIX | 1.9_1692精密化 | PDB_EXTRACT | 3.15 | データ抽出 | HKL-2000 | | データ削減 | | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: 3D85 解像度: 2.5→29.001 Å / SU ML: 0.38 / 交差検証法: FREE R-VALUE / σ(F): 1.42 / 位相誤差: 30.63 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.2606 | 977 | 4.93 % |
---|
Rwork | 0.208 | 18836 | - |
---|
obs | 0.2106 | 19813 | 96.9 % |
---|
|
---|
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: 150.64 Å2 / Biso mean: 69.7258 Å2 / Biso min: 35.53 Å2 |
---|
精密化ステップ | サイクル: final / 解像度: 2.5→29.001 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 3254 | 0 | 0 | 49 | 3303 |
---|
Biso mean | - | - | - | 58.45 | - |
---|
残基数 | - | - | - | - | 426 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.003 | 3335 | X-RAY DIFFRACTION | f_angle_d0.869 | 4533 | X-RAY DIFFRACTION | f_chiral_restr0.033 | 512 | X-RAY DIFFRACTION | f_plane_restr0.007 | 579 | X-RAY DIFFRACTION | f_dihedral_angle_d14.285 | 1187 | | | | | |
|
---|
LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 7 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
---|
2.5-2.6262 | 0.364 | 110 | 0.2983 | 2586 | 2696 | 94 | 2.6262-2.7906 | 0.3367 | 151 | 0.2801 | 2627 | 2778 | 96 | 2.7906-3.0059 | 0.2907 | 162 | 0.2663 | 2668 | 2830 | 98 | 3.0059-3.308 | 0.3358 | 156 | 0.2389 | 2705 | 2861 | 99 | 3.308-3.7858 | 0.2806 | 131 | 0.211 | 2702 | 2833 | 98 | 3.7858-4.7663 | 0.217 | 127 | 0.1706 | 2744 | 2871 | 97 | 4.7663-29.0025 | 0.2219 | 140 | 0.1862 | 2804 | 2944 | 96 |
|
---|
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 | 1.2953 | -0.3543 | -0.4011 | 3.4765 | -0.4477 | 0.1963 | -0.2277 | 0.3696 | 0.0787 | 0.3405 | -0.2517 | -0.4294 | -0.9119 | 1.225 | 0.2776 | 0.9207 | -0.412 | -0.1268 | 0.9048 | 0.0548 | 0.4987 | -1.5397 | -14.4878 | 13.1879 | 2 | 2.9234 | -1.5726 | -0.5355 | 3.6551 | 0.942 | 1.5654 | -0.0094 | 0.2453 | -0.6706 | 0.0245 | -0.283 | 0.1945 | -1.4314 | 0.2561 | 0.1678 | 1.0735 | -0.1355 | -0.1105 | 0.5013 | 0.1348 | 0.6558 | -13.6626 | -16.6689 | 9.2145 | 3 | 2.7525 | 0.8053 | -0.0039 | 1.8736 | -0.4294 | 0.9382 | -0.5095 | -0.4899 | 0.5419 | 0.6097 | 0.0156 | -0.0757 | -1.5216 | 0.4417 | 0.391 | 1.2961 | -0.2745 | -0.159 | 0.6604 | 0.0296 | 0.4526 | -9.792 | -9.5728 | 16.7991 | 4 | 2.0013 | -0.2655 | 1.5122 | 2.994 | -1.641 | 2.7727 | -0.2716 | 0.4435 | -0.0476 | 0.3398 | -0.1144 | -0.1174 | -1.122 | 0.7414 | 0.0588 | 0.7064 | -0.221 | -0.0656 | 0.6008 | 0.0246 | 0.3827 | -8.5235 | -21.2614 | 13.3861 | 5 | 1.7741 | -1.0903 | -0.1359 | 2.8535 | 0.358 | 3.0638 | 0.0106 | -0.0295 | -0.0551 | -0.2147 | -0.0972 | 0.3652 | 0.0476 | -0.1609 | 0.1184 | 0.3959 | -0.0743 | 0.0423 | 0.4289 | -0.0084 | 0.6306 | -13.7652 | -51.1959 | 8.2348 | 6 | 0.8561 | -0.9741 | -0.8283 | 3.2089 | 2.0939 | 1.5222 | -0.4568 | -0.697 | -0.3465 | -0.006 | 0.4829 | -0.2592 | 0.3162 | 0.2258 | 0.0467 | 0.3821 | -0.0167 | 0.0413 | 0.6303 | 0.0298 | 0.6176 | -5.3575 | -53.2828 | 5.2055 | 7 | 1.8565 | -0.281 | 0.3794 | 1.6882 | 1.0619 | 2.7371 | 0.0573 | -0.0554 | -0.4379 | 0.0789 | 0.0237 | 0.0587 | 0.2956 | 0.0017 | -0.1123 | 0.4079 | -0.0446 | 0.0386 | 0.4441 | 0.0178 | 0.6508 | -12.038 | -52.6043 | 10.7522 | 8 | 2.8809 | -0.8458 | 1.0424 | 4.699 | -0.1657 | 4.1035 | -0.4972 | 0.2302 | 0.4256 | -0.1415 | 0.3338 | 0.4088 | -1.3125 | -0.8798 | 0.1476 | 0.9039 | 0.1391 | -0.1051 | 0.6592 | 0.0188 | 0.6102 | -22.6595 | -16.5396 | -8.1688 | 9 | 2.3996 | 1.7267 | -0.8066 | 3.4107 | 0.2022 | 4.6883 | -0.2458 | 0.5956 | 0.4922 | -0.3782 | -0.2529 | -0.1327 | -1.7381 | 0.6873 | 0.2796 | 0.9815 | -0.1886 | -0.1631 | 0.5654 | 0.1041 | 0.4855 | -13.7336 | -12.9408 | -9.6537 | 10 | 1.8218 | 0.641 | -0.1235 | 4.0016 | -0.5612 | 4.5106 | -0.0972 | 0.2589 | 0.215 | -0.5463 | 0.0833 | 0.0051 | -0.9774 | 0.2651 | 0.0925 | 0.5247 | -0.0631 | -0.1 | 0.5049 | 0.0773 | 0.5222 | -14.7676 | -21.1376 | -6.2903 | 11 | 0.1269 | 0.3334 | -0.4166 | 2.9264 | -0.6027 | 2.8624 | -0.0622 | -0.001 | -0.0086 | -0.1292 | 0.1148 | 0.5465 | -0.0254 | -0.2545 | 0.0028 | 0.3621 | -0.0041 | -0.036 | 0.485 | -0.0051 | 0.5945 | -23.4845 | -43.412 | 3.2946 | 12 | 4.2394 | 1.3332 | -1.0281 | 7.5614 | -4.4659 | 7.8483 | 0.2921 | 0.4396 | -0.2398 | -0.4385 | 0.451 | 1.1267 | 0.7262 | -0.6904 | -0.3585 | 0.4869 | -0.0856 | -0.1618 | 0.6224 | -0.0545 | 0.6823 | -30.591 | -48.5406 | 0.0384 |
|
---|
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 1 through 32 )A0 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 33 through 49 )A0 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 50 through 75 )A0 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 76 through 113 )A0 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 114 through 150 )A0 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 151 through 163 )A0 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 164 through 213 )A0 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 1 through 33 )B0 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 34 through 83 )B0 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 84 through 124 )B0 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 125 through 208 )B0 | 12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 209 through 220 )B0 | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|