ソフトウェア | 名称 | バージョン | 分類 | NB |
---|
DENZO | | データ削減 | | SCALEPACK | | データスケーリング | | PHASER | | 位相決定 | | REFMAC | refmac_5.4.0078精密化 | | PDB_EXTRACT | 3.006 | データ抽出 | | |
|
---|
精密化 | 構造決定の手法: 分子置換 / 解像度: 2.35→36.54 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.928 / Occupancy max: 1 / Occupancy min: 0.7 / SU B: 18.869 / SU ML: 0.191 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.36 / ESU R Free: 0.256 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.238 | 2703 | 10 % | RANDOM |
---|
Rwork | 0.173 | - | - | - |
---|
obs | 0.179 | 26997 | 91 % | - |
---|
all | - | 29684 | - | - |
---|
|
---|
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 mean: 17.99 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -1.95 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | 0.08 Å2 | 0 Å2 |
---|
3- | - | - | 1.87 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 2.35→36.54 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 4211 | 0 | 16 | 215 | 4442 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.018 | 0.022 | 4327 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.68 | 1.96 | 5893 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.049 | 5 | 547 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg35.127 | 23.2 | 200 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg17.73 | 15 | 645 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg18.79 | 15 | 38 | X-RAY DIFFRACTION | r_chiral_restr0.113 | 0.2 | 652 | X-RAY DIFFRACTION | r_gen_planes_refined0.008 | 0.021 | 3394 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined | | | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined | | | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_metal_ion_refined | | | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined | | | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined | | | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_refined | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_other | | | X-RAY DIFFRACTION | r_mcbond_it0.731 | 1.5 | 2745 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.337 | 2 | 4395 | X-RAY DIFFRACTION | r_scbond_it2.443 | 3 | 1582 | X-RAY DIFFRACTION | r_scangle_it3.785 | 4.5 | 1498 | X-RAY DIFFRACTION | r_rigid_bond_restr | | | X-RAY DIFFRACTION | r_sphericity_free | | | X-RAY DIFFRACTION | r_sphericity_bonded | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|
Refine LS restraints NCS | Dom-ID: 1 / Auth asym-ID: A / Ens-ID: 1 / 数: 1982 / Refine-ID: X-RAY DIFFRACTION タイプ | Rms dev position (Å) | Weight position |
---|
loose positional0.31 | 5 | loose thermal2.43 | 10 | | |
|
---|
LS精密化 シェル | 解像度: 2.35→2.41 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.346 | 156 | - |
---|
Rwork | 0.275 | 1378 | - |
---|
obs | - | - | 77.79 % |
---|
|
---|
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 | 8.6742 | 3.9286 | 2.8323 | 1.8879 | 0.5837 | 5.4229 | 0.46 | 0.1304 | 0.3491 | 0.2169 | -0.3874 | 0.0036 | 0.1934 | 0.3724 | -0.0727 | 0.9917 | -0.0158 | 0.0317 | 0.2869 | -0.0344 | 0.005 | 27.128 | 11.925 | -0.758 | 2 | 0.8506 | 0.012 | 0.0528 | 1.7503 | -0.1753 | 1.9846 | -0.0038 | -0.0365 | 0.0323 | 0.3537 | 0.0005 | 0.1134 | 0.057 | 0.0239 | 0.0033 | 0.7435 | -0.0381 | 0.0078 | 0.2276 | 0.0095 | 0.0395 | 20.664 | 1.002 | -8.032 | 3 | 0.5549 | -0.1599 | 0.1195 | 1.1766 | 0.9271 | 2.3461 | 0.1534 | 0.0335 | -0.1084 | -0.0289 | -0.022 | -0.1055 | 0.0184 | 0.1663 | -0.1315 | 0.7219 | 0.0168 | 0.0031 | 0.216 | -0.0141 | 0.0467 | 27.452 | 3.151 | -26.636 | 4 | 1.8933 | -0.6812 | 0.1415 | 2.4806 | 0.0669 | 3.0408 | 0.1121 | 0.0253 | -0.1603 | 0.1145 | -0.0095 | 0.1957 | 0.4959 | -0.2463 | -0.1026 | 0.7535 | -0.0951 | 0.0238 | 0.1967 | -0.0027 | 0.0925 | 15.314 | -9.626 | -13.395 | 5 | 0.1845 | -0.2528 | -0.8576 | 2.2557 | 0.5697 | 4.1792 | 0.0943 | 0.1121 | -0.0459 | 0.0601 | -0.1409 | 0.3526 | -0.3112 | -0.2645 | 0.0467 | 0.7408 | 0.014 | -0.0025 | 0.2836 | -0.0117 | 0.1319 | 6.104 | 33.723 | -15.877 | 6 | 0.4815 | 0.4348 | -0.286 | 1.7712 | -0.2746 | 1.6027 | 0.0778 | -0.0499 | 0.0602 | 0.3079 | -0.0861 | 0.0702 | -0.2472 | 0.0282 | 0.0084 | 0.7542 | -0.0119 | -0.0043 | 0.2287 | -0.0039 | 0.0534 | 15.926 | 35.02 | -19.425 | 7 | 0.5758 | -0.2403 | -1.7539 | 2.294 | 1.1958 | 5.4401 | 0.0053 | 0.059 | 0.0128 | 0.0944 | -0.0895 | 0.2908 | 0.0986 | -0.4083 | 0.0841 | 0.7036 | 0.0065 | -0.0265 | 0.2192 | 0.0467 | 0.0789 | 11.95 | 40.158 | -38.188 | 8 | 1.5495 | 0.567 | -0.2797 | 3.262 | -1.0646 | 2.8729 | 0.0549 | -0.0519 | -0.0426 | -0.0089 | -0.178 | -0.3822 | 0.0465 | 0.3689 | 0.1231 | 0.6564 | -0.032 | -0.0266 | 0.2574 | 0.0457 | 0.0732 | 27.302 | 31.789 | -24.8 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
---|
1 | X-RAY DIFFRACTION | 1 | AA-11 - 9 | 20 - 40 | 2 | X-RAY DIFFRACTION | 2 | AA10 - 126 | 41 - 157 | 3 | X-RAY DIFFRACTION | 3 | AA127 - 187 | 158 - 218 | 4 | X-RAY DIFFRACTION | 4 | AA188 - 262 | 219 - 293 | 5 | X-RAY DIFFRACTION | 5 | BB-12 - 26 | 19 - 57 | 6 | X-RAY DIFFRACTION | 6 | BB27 - 126 | 58 - 157 | 7 | X-RAY DIFFRACTION | 7 | BB127 - 187 | 158 - 218 | 8 | X-RAY DIFFRACTION | 8 | BB188 - 261 | 219 - 292 | | | | | | | | | | | | | | | | |
|
---|