ソフトウェア | 名称 | バージョン | 分類 |
---|
REFMAC | 5.8.0419精密化 | CrysalisPro | | データ削減 | Aimless | | 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 / 解像度: 2.1→20.001 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.922 / SU B: 12.58 / SU ML: 0.167 / 交差検証法: FREE R-VALUE / ESU R: 0.266 / ESU R Free: 0.213 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.2641 | 1160 | 4.679 % |
---|
Rwork | 0.2206 | 23632 | - |
---|
all | 0.223 | - | - |
---|
obs | - | 24792 | 94.905 % |
---|
|
---|
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 BULK SOLVENT |
---|
原子変位パラメータ | Biso mean: 31.508 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -0.232 Å2 | -0.116 Å2 | -0 Å2 |
---|
2- | - | -0.232 Å2 | -0 Å2 |
---|
3- | - | - | 0.754 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 2.1→20.001 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 3045 | 0 | 39 | 160 | 3244 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.007 | 0.012 | 3151 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.016 | 3040 | X-RAY DIFFRACTION | r_angle_refined_deg1.342 | 1.652 | 4250 | X-RAY DIFFRACTION | r_angle_other_deg0.461 | 1.576 | 7008 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.694 | 5 | 387 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg6.668 | 5 | 21 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg17.02 | 10 | 564 | X-RAY DIFFRACTION | r_dihedral_angle_6_deg16.549 | 10 | 135 | X-RAY DIFFRACTION | r_chiral_restr0.065 | 0.2 | 480 | X-RAY DIFFRACTION | r_gen_planes_refined0.007 | 0.02 | 3617 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 689 | X-RAY DIFFRACTION | r_nbd_refined0.193 | 0.2 | 547 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.205 | 0.2 | 3062 | X-RAY DIFFRACTION | r_nbtor_refined0.175 | 0.2 | 1508 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.089 | 0.2 | 1693 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.143 | 0.2 | 192 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_other0.068 | 0.2 | 2 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.186 | 0.2 | 14 | X-RAY DIFFRACTION | r_nbd_other0.221 | 0.2 | 49 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.144 | 0.2 | 6 | X-RAY DIFFRACTION | r_mcbond_it1.21 | 1.598 | 1554 | X-RAY DIFFRACTION | r_mcbond_other1.21 | 1.598 | 1554 | X-RAY DIFFRACTION | r_mcangle_it1.938 | 2.85 | 1939 | X-RAY DIFFRACTION | r_mcangle_other1.938 | 2.853 | 1940 | X-RAY DIFFRACTION | r_scbond_it1.72 | 1.859 | 1597 | X-RAY DIFFRACTION | r_scbond_other1.561 | 1.831 | 1582 | X-RAY DIFFRACTION | r_scangle_it2.656 | 3.323 | 2311 | X-RAY DIFFRACTION | r_scangle_other2.466 | 3.274 | 2288 | X-RAY DIFFRACTION | r_lrange_it4.384 | 19.825 | 12409 | X-RAY DIFFRACTION | r_lrange_other4.302 | 19.634 | 12314 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Rfactor all | Num. reflection all | Fsc free | Fsc work | % reflection obs (%) | WRfactor Rwork |
---|
2.1-2.154 | 0.406 | 76 | 0.317 | 1746 | 0.321 | 1905 | 0.931 | 0.945 | 95.643 | 0.293 | 2.154-2.212 | 0.366 | 91 | 0.315 | 1662 | 0.318 | 1858 | 0.919 | 0.944 | 94.3488 | 0.285 | 2.212-2.276 | 0.38 | 97 | 0.28 | 1604 | 0.285 | 1815 | 0.917 | 0.957 | 93.719 | 0.247 | 2.276-2.345 | 0.348 | 83 | 0.297 | 1546 | 0.299 | 1746 | 0.93 | 0.953 | 93.299 | 0.257 | 2.345-2.42 | 0.449 | 52 | 0.274 | 1511 | 0.279 | 1691 | 0.913 | 0.958 | 92.4305 | 0.231 | 2.42-2.504 | 0.31 | 59 | 0.278 | 1442 | 0.279 | 1636 | 0.945 | 0.958 | 91.7482 | 0.234 | 2.504-2.597 | 0.315 | 68 | 0.268 | 1438 | 0.27 | 1596 | 0.944 | 0.96 | 94.3609 | 0.227 | 2.597-2.701 | 0.335 | 60 | 0.267 | 1387 | 0.27 | 1547 | 0.942 | 0.962 | 93.5359 | 0.217 | 2.701-2.819 | 0.256 | 68 | 0.254 | 1307 | 0.254 | 1455 | 0.964 | 0.965 | 94.5017 | 0.216 | 2.819-2.954 | 0.329 | 69 | 0.268 | 1276 | 0.271 | 1427 | 0.937 | 0.962 | 94.2537 | 0.221 | 2.954-3.11 | 0.242 | 60 | 0.218 | 1211 | 0.219 | 1334 | 0.967 | 0.973 | 95.2774 | 0.188 | 3.11-3.293 | 0.217 | 52 | 0.211 | 1181 | 0.211 | 1269 | 0.973 | 0.974 | 97.1631 | 0.189 | 3.293-3.514 | 0.264 | 53 | 0.202 | 1097 | 0.205 | 1208 | 0.96 | 0.975 | 95.1987 | 0.179 | 3.514-3.786 | 0.242 | 43 | 0.182 | 1038 | 0.185 | 1105 | 0.971 | 0.981 | 97.8281 | 0.169 | 3.786-4.132 | 0.196 | 43 | 0.167 | 969 | 0.168 | 1034 | 0.976 | 0.984 | 97.8723 | 0.157 | 4.132-4.595 | 0.194 | 57 | 0.149 | 863 | 0.151 | 951 | 0.976 | 0.987 | 96.7403 | 0.147 | 4.595-5.26 | 0.199 | 35 | 0.152 | 785 | 0.154 | 833 | 0.975 | 0.988 | 98.4394 | 0.151 | 5.26-6.334 | 0.227 | 27 | 0.205 | 695 | 0.206 | 728 | 0.973 | 0.979 | 99.1758 | 0.202 | 6.334-8.54 | 0.232 | 41 | 0.191 | 520 | 0.194 | 565 | 0.97 | 0.979 | 99.292 | 0.19 | 8.54-20.001 | 0.206 | 22 | 0.198 | 347 | 0.198 | 374 | 0.987 | 0.985 | 98.6631 | 0.197 |
|
---|
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 | 0.6776 | -0.1234 | 0.0939 | 2.2502 | -0.1947 | 1.8275 | -0.0128 | -0.2029 | 0.0399 | 0.2006 | -0.1187 | 0.0126 | -0.249 | -0.0761 | 0.1315 | 0.1983 | -0.0131 | -0.0318 | 0.0975 | -0.0145 | 0.0135 | 38.5499 | -2.8021 | 8.0839 | 2 | 1.0181 | -0.0873 | 0.2545 | 2.7644 | 0.0172 | 1.4729 | -0.0002 | 0.0819 | -0.0573 | -0.2703 | -0.1067 | -0.3966 | -0.0336 | 0.2561 | 0.1069 | 0.1708 | 0.0129 | 0.0394 | 0.0587 | 0.034 | 0.0739 | 49.8884 | -9.3897 | -6.0148 | 3 | 0.9931 | 0.8423 | -0.1021 | 2.081 | -0.4902 | 1.7931 | -0.0564 | -0.0589 | -0.0173 | -0.4415 | -0.0778 | 0.1389 | 0.0937 | -0.3241 | 0.1342 | 0.2163 | -0.0415 | -0.0468 | 0.1266 | -0.0241 | 0.0466 | 31.7475 | -12.6025 | -6.5205 |
|
---|
精密化 TLSグループ | Selection: ALL |
---|