ソフトウェア | 名称 | バージョン | 分類 | NB |
---|
XSCALE | | データスケーリング | | PHASER | | 位相決定 | | REFMAC | 5.7.0032精密化 | | PDB_EXTRACT | 3.11 | データ抽出 | | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ENTRY 3D9X 解像度: 1.7→50 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.957 / Occupancy max: 1 / Occupancy min: 0.3 / SU B: 3.512 / SU ML: 0.058 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.086 / ESU R Free: 0.083 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : RESIDUAL ONLY
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.1883 | 2364 | 5.1 % | RANDOM |
---|
Rwork | 0.1668 | - | - | - |
---|
all | 0.1679 | 46989 | - | - |
---|
obs | 0.1679 | 46707 | 99.52 % | - |
---|
|
---|
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 / 溶媒モデル: MASK |
---|
原子変位パラメータ | Biso max: 70.35 Å2 / Biso mean: 30.409 Å2 / Biso min: 7.56 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -0.99 Å2 | 0 Å2 | -0.44 Å2 |
---|
2- | - | 2.71 Å2 | 0 Å2 |
---|
3- | - | - | -0.9 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 1.7→50 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 2581 | 0 | 8 | 281 | 2870 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.01 | 0.019 | 2630 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 2596 | X-RAY DIFFRACTION | r_angle_refined_deg1.376 | 1.935 | 3562 | X-RAY DIFFRACTION | r_angle_other_deg0.736 | 3 | 5936 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.576 | 5 | 358 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg43.788 | 27.686 | 121 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.371 | 15 | 454 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg12.898 | 15 | 8 | X-RAY DIFFRACTION | r_chiral_restr0.087 | 0.2 | 425 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 3147 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 569 | X-RAY DIFFRACTION | r_mcbond_it1.118 | 1.452 | 1417 | X-RAY DIFFRACTION | r_mcbond_other1.118 | 1.45 | 1416 | X-RAY DIFFRACTION | r_mcangle_it1.875 | 2.163 | 1768 | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 1.7→1.744 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.303 | 166 | - |
---|
Rwork | 0.258 | 3270 | - |
---|
all | - | 3436 | - |
---|
obs | - | - | 99.85 % |
---|
|
---|
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 | 1.5927 | -0.1791 | 0.4587 | 0.632 | 0.3004 | 4.0153 | 0.1295 | -0.341 | 0.1869 | -0.0107 | 0.0717 | 0.0249 | -0.4342 | -0.5393 | -0.2012 | 0.0886 | 0.0469 | 0.0372 | 0.1456 | -0.014 | 0.1418 | 16.9388 | 12.8448 | 61.3039 | 2 | 0.4782 | -0.2031 | -0.8197 | 0.2355 | -0.1554 | 4.4969 | 0.0342 | 0.0582 | -0.03 | -0.0649 | 0.013 | 0.0941 | 0.2076 | -0.146 | -0.0471 | 0.0835 | -0.0178 | -0.0252 | 0.0398 | -0.0021 | 0.1269 | 26.1388 | 4.7226 | 31.8344 | 3 | 1.1911 | 1.1529 | -1.5755 | 4.8256 | 3.2209 | 8.2202 | -0.0215 | 0.1335 | -0.039 | -0.3076 | 0.0191 | -0.1005 | -0.198 | -0.2946 | 0.0024 | 0.2116 | 0.0719 | -0.0315 | 0.1087 | 0.0027 | 0.0859 | 30.5298 | 7.4013 | 2.953 | 4 | 1.7108 | 0.0308 | 1.6476 | 2.587 | -1.9835 | 23.3157 | 0.2511 | -0.3444 | -0.2191 | 0.2103 | 0.3504 | 0.1393 | 0.7768 | -1.3286 | -0.6015 | 0.0885 | -0.0945 | -0.0101 | 0.4717 | 0.0971 | 0.1659 | 4.7464 | 2.3399 | 65.8048 | 5 | 0.6508 | -0.0785 | -0.3749 | 0.1138 | -0.0175 | 3.993 | 0.0266 | 0.0155 | -0.0238 | -0.0257 | 0.0394 | 0.0232 | 0.2462 | -0.3664 | -0.066 | 0.0696 | -0.0177 | -0.0295 | 0.0496 | -0.0013 | 0.1349 | 22.9377 | 3.7711 | 40.8003 | 6 | 1.2349 | 0.146 | -0.1017 | 5.7532 | -4.4563 | 9.4852 | 0.0201 | 0.3538 | -0.0857 | -0.3617 | 0.0547 | -0.067 | 0.1492 | 0.3536 | -0.0748 | 0.1074 | 0.0434 | -0.0012 | 0.1821 | -0.0179 | 0.022 | 38.0186 | 7.5591 | 5.1752 | 7 | 5.7261 | 0.2093 | -1.8893 | 5.471 | -0.9843 | 10.7913 | 0.0845 | -0.6296 | 0.2444 | 0.1046 | 0.1572 | 0.2503 | -0.698 | -0.5104 | -0.2417 | 0.1264 | 0.144 | 0.0551 | 0.2874 | -0.0244 | 0.1896 | 10.9981 | 18.6805 | 64.3544 | 8 | 1.5134 | 0.0705 | -0.2985 | 0.2924 | -0.5227 | 4.6976 | 0.1308 | -0.0691 | 0.0448 | 0.0059 | 0.1842 | 0.1031 | 0.0475 | -0.916 | -0.315 | 0.0178 | -0.0151 | -0.0096 | 0.2225 | 0.0696 | 0.1214 | 12.0825 | 6.0592 | 48.9107 | 9 | 1.6667 | 0.1164 | 0.0596 | 1.1643 | 0.895 | 4.0908 | 0.048 | 0.3169 | -0.0453 | -0.1338 | -0.0069 | 0.0349 | 0.2408 | 0.1478 | -0.0411 | 0.1158 | 0.0288 | -0.0257 | 0.0854 | -0.0033 | 0.05 | 32.3303 | 4.2618 | 13.508 |
|
---|
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 | A223 - 268 | 2 | X-RAY DIFFRACTION | 2 | A269 - 321 | 3 | X-RAY DIFFRACTION | 3 | A322 - 339 | 4 | X-RAY DIFFRACTION | 4 | B223 - 238 | 5 | X-RAY DIFFRACTION | 5 | B239 - 322 | 6 | X-RAY DIFFRACTION | 6 | B323 - 338 | 7 | X-RAY DIFFRACTION | 7 | C223 - 233 | 8 | X-RAY DIFFRACTION | 8 | C234 - 294 | 9 | X-RAY DIFFRACTION | 9 | C295 - 339 | | | | | | | | | |
|
---|