ソフトウェア | 名称 | バージョン | 分類 |
---|
REFMAC | 5.8.0267精密化 | HKL-2000 | | データ削減 | HKL-3000 | | データスケーリング | MOLREP | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: 6UST 解像度: 1.603→39.366 Å / Cor.coef. Fo:Fc: 0.973 / Cor.coef. Fo:Fc free: 0.958 / SU B: 2.811 / SU ML: 0.05 / 交差検証法: FREE R-VALUE / ESU R: 0.078 / ESU R Free: 0.079 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.1779 | 3033 | 5.111 % |
---|
Rwork | 0.1476 | 56312 | - |
---|
all | 0.149 | - | - |
---|
obs | - | 59345 | 95.528 % |
---|
|
---|
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: 22.307 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 0.348 Å2 | 0.174 Å2 | 0 Å2 |
---|
2- | - | 0.348 Å2 | -0 Å2 |
---|
3- | - | - | -1.129 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 1.603→39.366 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 3501 | 0 | 12 | 555 | 4068 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.014 | 0.013 | 3624 | X-RAY DIFFRACTION | r_bond_other_d0.035 | 0.015 | 3330 | X-RAY DIFFRACTION | r_angle_refined_deg1.842 | 1.651 | 4914 | X-RAY DIFFRACTION | r_angle_other_deg2.361 | 1.583 | 7675 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.968 | 5 | 450 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg31.706 | 22.211 | 199 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.265 | 15 | 587 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg16.984 | 15 | 24 | X-RAY DIFFRACTION | r_chiral_restr0.105 | 0.2 | 451 | X-RAY DIFFRACTION | r_gen_planes_refined0.013 | 0.02 | 4197 | X-RAY DIFFRACTION | r_gen_planes_other0.02 | 0.02 | 879 | X-RAY DIFFRACTION | r_nbd_refined0.223 | 0.2 | 760 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.213 | 0.2 | 3116 | X-RAY DIFFRACTION | r_nbtor_refined0.179 | 0.2 | 1800 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.076 | 0.2 | 1652 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.147 | 0.2 | 398 | X-RAY DIFFRACTION | r_metal_ion_refined0.119 | 0.2 | 14 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.253 | 0.2 | 27 | X-RAY DIFFRACTION | r_nbd_other0.213 | 0.2 | 78 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.237 | 0.2 | 40 | X-RAY DIFFRACTION | r_xyhbond_nbd_other0.104 | 0.2 | 1 | X-RAY DIFFRACTION | r_symmetry_metal_ion_refined0.127 | 0.2 | 1 | X-RAY DIFFRACTION | r_mcbond_it1.445 | 1.508 | 1794 | X-RAY DIFFRACTION | r_mcbond_other1.443 | 1.507 | 1793 | X-RAY DIFFRACTION | r_mcangle_it2.156 | 2.26 | 2246 | X-RAY DIFFRACTION | r_mcangle_other2.156 | 2.261 | 2247 | X-RAY DIFFRACTION | r_scbond_it2.29 | 1.733 | 1830 | X-RAY DIFFRACTION | r_scbond_other2.289 | 1.731 | 1827 | X-RAY DIFFRACTION | r_scangle_it3.548 | 2.488 | 2668 | X-RAY DIFFRACTION | r_scangle_other3.547 | 2.488 | 2669 | X-RAY DIFFRACTION | r_lrange_it5.55 | 19.799 | 4390 | X-RAY DIFFRACTION | r_lrange_other5.387 | 18.664 | 4236 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
---|
1.603-1.645 | 0.27 | 146 | 0.276 | 2969 | X-RAY DIFFRACTION | 68.3864 | 1.645-1.69 | 0.276 | 141 | 0.229 | 3409 | X-RAY DIFFRACTION | 80.7002 | 1.69-1.738 | 0.197 | 187 | 0.188 | 3845 | X-RAY DIFFRACTION | 93.5716 | 1.738-1.792 | 0.186 | 219 | 0.153 | 3861 | X-RAY DIFFRACTION | 98.2659 | 1.792-1.85 | 0.185 | 230 | 0.145 | 3840 | X-RAY DIFFRACTION | 99.706 | 1.85-1.915 | 0.189 | 214 | 0.148 | 3686 | X-RAY DIFFRACTION | 99.8464 | 1.915-1.987 | 0.182 | 204 | 0.141 | 3594 | X-RAY DIFFRACTION | 99.8685 | 1.987-2.068 | 0.169 | 206 | 0.142 | 3461 | X-RAY DIFFRACTION | 99.9727 | 2.068-2.16 | 0.163 | 183 | 0.142 | 3307 | X-RAY DIFFRACTION | 99.9714 | 2.16-2.265 | 0.156 | 150 | 0.137 | 3239 | X-RAY DIFFRACTION | 100 | 2.265-2.387 | 0.192 | 162 | 0.132 | 3034 | X-RAY DIFFRACTION | 100 | 2.387-2.532 | 0.158 | 173 | 0.136 | 2857 | X-RAY DIFFRACTION | 99.967 | 2.532-2.706 | 0.158 | 162 | 0.137 | 2699 | X-RAY DIFFRACTION | 99.9651 | 2.706-2.921 | 0.161 | 118 | 0.14 | 2550 | X-RAY DIFFRACTION | 99.9625 | 2.921-3.198 | 0.176 | 150 | 0.157 | 2327 | X-RAY DIFFRACTION | 99.7182 | 3.198-3.573 | 0.17 | 107 | 0.143 | 2137 | X-RAY DIFFRACTION | 99.8221 | 3.573-4.12 | 0.166 | 100 | 0.127 | 1879 | X-RAY DIFFRACTION | 99.5974 | 4.12-5.033 | 0.167 | 70 | 0.13 | 1630 | X-RAY DIFFRACTION | 99.1832 | 5.033-7.062 | 0.25 | 77 | 0.182 | 1225 | X-RAY DIFFRACTION | 96.803 | 7.062-39.366 | 0.169 | 34 | 0.17 | 763 | X-RAY DIFFRACTION | 96.3724 |
|
---|
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 | 0.3569 | -0.0964 | -0.0049 | 0.5236 | 0.0253 | 0.456 | 0.0156 | -0.018 | -0.0674 | -0.0911 | -0.034 | 0.1202 | -0.0304 | -0.1002 | 0.0184 | 0.029 | 0.0166 | -0.0251 | 0.0495 | -0.0019 | 0.0418 | 2.67 | 34.471 | 38.765 | 2 | 1.9129 | -0.371 | -0.1205 | 1.1269 | -0.344 | 0.9478 | -0.1159 | -0.0885 | -0.5573 | -0.0468 | -0.1265 | 0.1111 | 0.0913 | 0.092 | 0.2424 | 0.069 | 0.0002 | 0.0193 | 0.0319 | 0.0473 | 0.2415 | 9.199 | 10.896 | 37.683 | 3 | 0.7623 | -0.1771 | 0.0985 | 0.5727 | 0.0339 | 0.3715 | 0.0496 | 0.0666 | -0.0379 | -0.2038 | -0.0618 | 0.0229 | -0.0401 | -0.0245 | 0.0122 | 0.1034 | 0.0316 | -0.0141 | 0.0464 | -0.0042 | 0.0043 | 10.612 | 36.197 | 27.989 | 4 | 0.5375 | -0.1488 | -0.1894 | 0.7195 | 0.2842 | 0.5848 | 0.0398 | -0.0675 | 0.0263 | -0.0996 | 0.0319 | -0.1372 | -0.0682 | 0.0614 | -0.0718 | 0.0371 | 0.0051 | 0.0326 | 0.0358 | 0.0099 | 0.0406 | 30.513 | 38.375 | 39.817 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection | Auth asym-ID | Auth seq-ID |
---|
1 | X-RAY DIFFRACTION | 1 | ALLA1 - 196 | 2 | X-RAY DIFFRACTION | 2 | ALLA197 - 255 | 3 | X-RAY DIFFRACTION | 3 | ALLA256 - 358 | 4 | X-RAY DIFFRACTION | 4 | ALLA359 - 445 | | | | | | | | |
|
---|