ソフトウェア | 名称 | バージョン | 分類 |
---|
REFMAC | 5.2.0019精密化 | SBC-Collect | | データ収集 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | HKL-3000 | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.71→37.29 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.937 / SU B: 5.182 / SU ML: 0.085 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.13 / ESU R Free: 0.122 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.23657 | 528 | 4.8 % | RANDOM |
---|
Rwork | 0.20298 | - | - | - |
---|
all | 0.20461 | 10480 | - | - |
---|
obs | 0.20461 | 10480 | 99.45 % | - |
---|
|
---|
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: 26.536 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 0.41 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | 0.41 Å2 | 0 Å2 |
---|
3- | - | - | -0.82 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 1.71→37.29 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 711 | 0 | 0 | 104 | 815 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.012 | 0.022 | 839 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.481 | 1.932 | 1150 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.148 | 5 | 118 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg45.69 | 25.366 | 41 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.114 | 15 | 136 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg27.031 | 15 | 3 | X-RAY DIFFRACTION | r_chiral_restr0.099 | 0.2 | 122 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 676 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.225 | 0.2 | 298 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.301 | 0.2 | 547 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.163 | 0.2 | 81 | 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_refined0.223 | 0.2 | 59 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.201 | 0.2 | 22 | 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_it0.904 | 1.5 | 540 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.293 | 2 | 856 | X-RAY DIFFRACTION | r_scbond_it2.394 | 3 | 339 | X-RAY DIFFRACTION | r_scangle_it3.07 | 4.5 | 289 | X-RAY DIFFRACTION | r_rigid_bond_restr | | | X-RAY DIFFRACTION | r_sphericity_free | | | X-RAY DIFFRACTION | r_sphericity_bonded | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 1.71→1.756 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.241 | 31 | - |
---|
Rwork | 0.235 | 727 | - |
---|
obs | - | - | 95.95 % |
---|
|
---|
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 | 6.063 | -0.5902 | 1.2539 | 0.4311 | -0.515 | 3.8232 | -0.0695 | -0.2194 | -0.3209 | 0.0441 | -0.0297 | 0.0201 | 0.2508 | 0.0188 | 0.0992 | -0.0602 | -0.009 | -0.0192 | -0.0606 | 0.0282 | -0.0224 | 2.0769 | 4.3845 | 5.3058 | 2 | 2.1058 | -0.0263 | 0.1784 | 1.9971 | -0.9433 | 3.4994 | -0.0157 | -0.0763 | -0.0018 | 0.3117 | 0.0987 | 0.045 | -0.2226 | -0.2773 | -0.083 | -0.0577 | 0.0475 | -0.0032 | 0.0214 | 0.0096 | -0.0668 | -9.0987 | 13.2143 | 15.5483 | 3 | 3.122 | -0.0577 | -0.8891 | 2.5466 | -1.0395 | 4.9606 | -0.0482 | -0.0147 | 0.0651 | 0.2359 | 0.0033 | -0.1954 | -0.2794 | 0.1469 | 0.0449 | -0.0615 | -0.0006 | -0.0389 | -0.0323 | 0.0189 | -0.0673 | -0.96 | 14.7025 | 9.792 |
|
---|
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 | AA1 - 32 | 1 - 32 | 2 | X-RAY DIFFRACTION | 2 | AA33 - 40 | 33 - 40 | 3 | X-RAY DIFFRACTION | 2 | AA50 - 67 | 50 - 67 | 4 | X-RAY DIFFRACTION | 2 | AA76 - 84 | 76 - 84 | 5 | X-RAY DIFFRACTION | 3 | AA41 - 49 | 41 - 49 | 6 | X-RAY DIFFRACTION | 3 | AA68 - 75 | 68 - 75 | 7 | X-RAY DIFFRACTION | 3 | AA85 - 94 | 85 - 94 | | | | | | | | | | | | | | |
|
---|