ソフトウェア | 名称 | バージョン | 分類 |
---|
Aimless | 0.7.1データスケーリング | PHASER | 2.8.2位相決定 | PHENIX | dev-3112 | 精密化 | PDB_EXTRACT | 3.25 | データ抽出 | XDS | Jun 17, 2015データ削減 | | | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: Computational design model 解像度: 1.83→44.716 Å / SU ML: 0.28 / 交差検証法: THROUGHOUT / σ(F): 0.03 / 位相誤差: 33
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.2551 | 1702 | 9.81 % |
---|
Rwork | 0.2162 | - | - |
---|
obs | 0.22 | 17345 | 88.44 % |
---|
|
---|
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: 155.16 Å2 / Biso mean: 52.8598 Å2 / Biso min: 23.78 Å2 |
---|
精密化ステップ | サイクル: final / 解像度: 1.83→44.716 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 1715 | 0 | 0 | 55 | 1770 |
---|
Biso mean | - | - | - | 43.69 | - |
---|
残基数 | - | - | - | - | 229 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.007 | 1744 | X-RAY DIFFRACTION | f_angle_d0.837 | 2354 | X-RAY DIFFRACTION | f_dihedral_angle_d10.271 | 1048 | X-RAY DIFFRACTION | f_chiral_restr0.053 | 266 | X-RAY DIFFRACTION | f_plane_restr0.005 | 309 | | | | | |
|
---|
LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | % reflection obs (%) |
---|
1.8303-1.8841 | 0.4286 | 101 | 0.3872 | 950 | 66 | 1.8841-1.9449 | 0.3776 | 116 | 0.3461 | 1098 | 73 | 1.9449-2.0145 | 0.3302 | 135 | 0.3024 | 1168 | 79 | 2.0145-2.0951 | 0.3333 | 134 | 0.2836 | 1209 | 84 | 2.0951-2.1905 | 0.3024 | 135 | 0.2567 | 1293 | 88 | 2.1905-2.306 | 0.315 | 146 | 0.2372 | 1349 | 90 | 2.306-2.4504 | 0.2719 | 138 | 0.2465 | 1360 | 92 | 2.4504-2.6396 | 0.2695 | 152 | 0.2474 | 1393 | 95 | 2.6396-2.9052 | 0.3037 | 167 | 0.2492 | 1452 | 97 | 2.9052-3.3255 | 0.2721 | 150 | 0.222 | 1440 | 99 | 3.3255-4.1892 | 0.2242 | 168 | 0.1771 | 1470 | 99 | 4.1892-44.716 | 0.2042 | 160 | 0.1807 | 1461 | 99 |
|
---|
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 | 0.9572 | 0.4954 | -0.0747 | 0.2563 | -0.007 | 2.6723 | -0.0155 | 0.1559 | -0.0573 | -0.0551 | -0.284 | 0.4602 | 0.2718 | -0.5831 | 0.3356 | 0.3195 | 0.1153 | 0.1133 | 0.3353 | 0.0622 | 0.3604 | -11.2242 | 25.9028 | 86.2429 | 2 | 2.6378 | -2.089 | 0.5277 | 1.7989 | -0.1952 | 0.669 | 0.2086 | -0.5002 | -0.1409 | 0.1319 | -0.0152 | 0.3668 | -0.106 | -0.3601 | 0.0433 | 0.4399 | 0.0625 | 0.0543 | 0.3832 | 0.029 | 0.3476 | -5.396 | 31.9169 | 98.5906 | 3 | 1.1767 | 1.8017 | -2.1269 | 4.2129 | -5.6539 | 9.0452 | -0.3357 | -0.0911 | 0.4662 | 0.0157 | 0.053 | -0.4182 | -0.6039 | 0.7827 | 0.224 | 0.7329 | -0.0323 | -0.005 | 0.3574 | 0.0898 | 0.3743 | 6.1462 | 38.6012 | 93.1899 | 4 | 4.0166 | -1.0289 | 1.4242 | 5.3421 | -1.8831 | 1.5954 | 0.117 | -0.2994 | 0.6523 | 0.557 | -0.0384 | -0.4702 | -0.6166 | -0.7097 | 0.0337 | 0.7069 | 0.1995 | 0.0123 | 0.3686 | -0.0814 | 0.4003 | -4.121 | 40.4862 | 95.8315 | 5 | 1.4833 | -0.9645 | 0.0024 | 1.0256 | -0.4721 | 1.109 | 0.0302 | -0.124 | 0.3175 | 0.1457 | 0.016 | -0.2289 | 0.0045 | 0.22 | -0.0028 | 0.4616 | 0.206 | 0.052 | 0.3215 | 0.0411 | 0.3403 | -3.2391 | 30.0869 | 81.7112 | 6 | 0.7376 | -0.0981 | 0.1812 | 5.2031 | -1.494 | 1.4116 | -0.0849 | 0.0497 | 0.0648 | 0.1874 | 0.2171 | -0.0911 | -0.0955 | -0.2952 | 0.0661 | 0.3765 | 0.1159 | 0.092 | 0.3457 | 0.0394 | 0.3229 | -2.2326 | 33.6556 | 84.0603 | 7 | 3.0591 | 0.9096 | 0.3106 | 5.9429 | -1.25 | 2.9376 | -0.0218 | -0.2285 | 0.1963 | 0.5207 | -0.0572 | -0.1622 | -0.3475 | -0.2565 | 0.0734 | 0.4593 | 0.0789 | 0.0938 | 0.3306 | 0.0553 | 0.296 | -0.6197 | 27.624 | 91.7726 | 8 | 2.1706 | -0.8296 | 0.4448 | 2.0493 | 1.6362 | 3.6705 | -0.4734 | 0.0572 | 0.1989 | 0.5014 | 0.2537 | 0.4485 | 0.0848 | -0.6001 | 0.2725 | 0.4565 | 0.0194 | 0.1301 | 0.2938 | 0.0454 | 0.466 | -11.9628 | 13.8547 | 72.7476 | 9 | 1.9053 | 0.4221 | -0.7819 | 1.9346 | -1.3208 | 1.0362 | -0.0197 | 0.6255 | -0.0381 | -0.1762 | -0.0473 | -0.0269 | 0.8661 | -0.1897 | -0.0631 | 0.6086 | -0.0154 | 0.0645 | 0.3467 | -0.0689 | 0.2808 | -3.2543 | 7.0128 | 60.2393 | 10 | 4.2741 | 3.0248 | 1.1106 | 3.5216 | -0.3748 | 1.2694 | -0.3798 | 0.3623 | -0.5023 | -0.4425 | 0.5035 | -0.1086 | 0.3825 | 0.1617 | 0.8795 | 0.5895 | 0.092 | 0.1155 | 0.1942 | -0.0082 | 0.3472 | -4.7941 | 7.1582 | 69.6251 | 11 | 2.584 | 0.1689 | 0.5225 | 2.6975 | 0.7285 | 1.3433 | -0.4098 | -0.122 | -0.2765 | 0.5518 | 0.238 | 0.1635 | 0.2398 | -0.2681 | 0.0867 | 0.4869 | 0.1465 | 0.1807 | 0.2906 | 0.0538 | 0.325 | -1.5117 | 10.2988 | 72.1857 | 12 | 2.4056 | 1.1571 | -0.3302 | 1.4721 | 0.8147 | 2.0711 | -0.2248 | 0.4081 | 0.206 | -0.3902 | -0.0638 | -0.1029 | 0.6339 | 0.1316 | 0.1589 | 0.358 | 0.0548 | -0.0024 | 0.3339 | -0.0364 | 0.3112 | -2.5882 | 13.8774 | 64.7207 |
|
---|
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 0 through 19 )A0 - 19 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 20 through 33 )A20 - 33 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 34 through 44 )A34 - 44 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 45 through 58 )A45 - 58 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 59 through 86 )A59 - 86 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 87 through 102 )A87 - 102 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 103 through 114 )A103 - 114 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 1 through 19 )B1 - 19 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 20 through 44 )B20 - 44 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 45 through 72 )B45 - 72 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 73 through 102 )B73 - 102 | 12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 103 through 114 )B103 - 114 | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|