ソフトウェア | 名称 | バージョン | 分類 |
---|
MxCuBE | 1.18.2_3874データ収集 | PHENIX | 1.18.2_3874精密化 | XDS | | データ削減 | XDS | | データスケーリング | PHASER | | 位相決定 | Coot | | モデル構築 | | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: 7NCZ 解像度: 1.7→40.43 Å / SU ML: 0.2083 / 交差検証法: FREE R-VALUE / σ(F): 1.36 / 位相誤差: 18.8886 立体化学のターゲット値: GeoStd + Monomer Library + CDL v1.2
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.1931 | 2384 | 4.99 % |
---|
Rwork | 0.1529 | 45409 | - |
---|
obs | 0.1549 | 47793 | 99.43 % |
---|
|
---|
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 mean: 29.85 Å2 |
---|
精密化ステップ | サイクル: LAST / 解像度: 1.7→40.43 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 1751 | 0 | 14 | 216 | 1981 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.0088 | 1843 | X-RAY DIFFRACTION | f_angle_d1.0716 | 2518 | X-RAY DIFFRACTION | f_chiral_restr0.0658 | 294 | X-RAY DIFFRACTION | f_plane_restr0.0065 | 327 | X-RAY DIFFRACTION | f_dihedral_angle_d8.9882 | 258 | | | | | |
|
---|
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 (%) |
---|
1.7-1.74 | 0.3535 | 134 | 0.3123 | 2484 | X-RAY DIFFRACTION | 91.12 | 1.74-1.78 | 0.321 | 143 | 0.2935 | 2633 | X-RAY DIFFRACTION | 100 | 1.78-1.82 | 0.3039 | 135 | 0.2582 | 2709 | X-RAY DIFFRACTION | 100 | 1.82-1.86 | 0.2831 | 143 | 0.2348 | 2695 | X-RAY DIFFRACTION | 100 | 1.86-1.91 | 0.2357 | 148 | 0.2095 | 2697 | X-RAY DIFFRACTION | 100 | 1.91-1.97 | 0.2104 | 132 | 0.1836 | 2680 | X-RAY DIFFRACTION | 100 | 1.97-2.03 | 0.1765 | 137 | 0.1747 | 2675 | X-RAY DIFFRACTION | 99.96 | 2.03-2.11 | 0.2253 | 140 | 0.1658 | 2662 | X-RAY DIFFRACTION | 100 | 2.11-2.19 | 0.1999 | 138 | 0.1535 | 2727 | X-RAY DIFFRACTION | 100 | 2.19-2.29 | 0.2075 | 138 | 0.1349 | 2667 | X-RAY DIFFRACTION | 100 | 2.29-2.41 | 0.1539 | 142 | 0.1332 | 2656 | X-RAY DIFFRACTION | 99.96 | 2.41-2.56 | 0.1998 | 144 | 0.1375 | 2686 | X-RAY DIFFRACTION | 100 | 2.56-2.76 | 0.197 | 140 | 0.1401 | 2718 | X-RAY DIFFRACTION | 99.93 | 2.76-3.04 | 0.1863 | 142 | 0.1549 | 2679 | X-RAY DIFFRACTION | 99.93 | 3.04-3.48 | 0.1664 | 142 | 0.1408 | 2689 | X-RAY DIFFRACTION | 99.86 | 3.48-4.38 | 0.1578 | 141 | 0.1283 | 2676 | X-RAY DIFFRACTION | 100 | 4.38-40.43 | 0.1923 | 145 | 0.1387 | 2676 | X-RAY DIFFRACTION | 99.86 |
|
---|
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 | 6.24388485472 | -0.0379119049281 | 0.688754971756 | 4.13694923547 | -0.774052048759 | 4.29874728856 | -0.0520934543319 | 0.108164895841 | -0.0469605680608 | -0.179246513781 | 0.0475848704511 | -0.16784477451 | 0.217225139942 | 0.289655633302 | 0.0204584603728 | 0.159823928612 | 0.021722726344 | 0.019779912239 | 0.138824901245 | -0.0174186654439 | 0.122729974395 | 4.38269688822 | 12.6374715575 | 4.9924509904 | 2 | 1.35375757388 | 0.0968930834059 | 0.368589616972 | 1.69235240775 | 0.0344825208689 | 1.67096314763 | -0.0280056043426 | -0.150321589898 | 0.0843111281117 | 0.124575535219 | 0.0106251750173 | -0.0111331353406 | -0.0572794652255 | -0.038616529002 | 0.0167895419047 | 0.185015078521 | -0.00308747366288 | -0.0076077262993 | 0.207704690512 | -0.00319320180445 | 0.215631879904 | 1.64637678321 | 21.9958261998 | 21.0874894375 | 3 | 3.09364405534 | -1.98391922363 | -0.329796754906 | 6.52038452745 | -0.646736568922 | 1.77987163735 | -0.119337558234 | -0.141131639193 | 0.258136636403 | -0.170201360938 | 0.16431113761 | 0.336477441728 | -0.253049209702 | -0.462415686629 | -0.0318344490355 | 0.233118252375 | 0.00687782008321 | -0.0379354476598 | 0.171021260626 | -0.022606333424 | 0.217888824229 | -4.25523627192 | 18.1556568669 | 13.1696063066 |
|
---|
精密化 TLSグループ | Refine-ID: X-RAY DIFFRACTION / Auth asym-ID: A / Label asym-ID: A ID | Refine TLS-ID | Selection details | Auth seq-ID | Label seq-ID |
---|
1 | 1 | chain 'A' and (resid 0 through 63 )0 - 63 | 1 - 42 | 2 | 2 | chain 'A' and (resid 64 through 232 )64 - 232 | 43 - 222 | 3 | 3 | chain 'A' and (resid 233 through 248 )233 - 248 | 223 - 241 | | | |
|
---|