ソフトウェア | 名称 | バージョン | 分類 |
---|
REFMAC | 5.2.0019精密化 | ADSC | Quantumデータ収集 | HKL-2000 | | データ削減 | HKL-2000 | | 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: PDB ENTRY 3E5J 解像度: 2.4→40.23 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.933 / SU B: 10.357 / SU ML: 0.133 / TLS residual ADP flag: LIKELY RESIDUAL / Isotropic thermal model: Isotropic / 交差検証法: THROUGHOUT / ESU R: 0.206 / ESU R Free: 0.194 / 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 | 0.23533 | 1539 | 5 % | RANDOM |
---|
Rwork | 0.18401 | - | - | - |
---|
obs | 0.18656 | 29066 | 99.74 % | - |
---|
|
---|
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: 1.4 Å / 溶媒モデル: BABINET MODEL WITH MASK |
---|
原子変位パラメータ | Biso mean: 41.172 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 0.08 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | 0.08 Å2 | 0 Å2 |
---|
3- | - | - | -0.15 Å2 |
---|
|
---|
Refine analyze | | Free | Obs |
---|
Luzzati coordinate error | 0.194 Å | 0.206 Å |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 2.4→40.23 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 3046 | 0 | 43 | 225 | 3314 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.023 | 0.022 | 3158 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg2.186 | 2.011 | 4308 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.692 | 5 | 393 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg36.755 | 23.197 | 147 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg19.03 | 15 | 504 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg20.444 | 15 | 32 | X-RAY DIFFRACTION | r_chiral_restr0.151 | 0.2 | 482 | X-RAY DIFFRACTION | r_gen_planes_refined0.009 | 0.02 | 2442 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.232 | 0.2 | 1590 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.318 | 0.2 | 2144 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.156 | 0.2 | 238 | 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_refined0.229 | 0.2 | 42 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.123 | 0.2 | 4 | 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_it1.262 | 1.5 | 2023 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.994 | 2 | 3161 | X-RAY DIFFRACTION | r_scbond_it3.317 | 3 | 1268 | X-RAY DIFFRACTION | r_scangle_it5.233 | 4.5 | 1145 | 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: 2.4→2.462 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.288 | 110 | - |
---|
Rwork | 0.225 | 2105 | - |
---|
obs | - | - | 99.46 % |
---|
|
---|
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 | 6.5756 | 3.1787 | -1.2414 | 4.1816 | -2.2302 | 2.672 | -0.1149 | 0.17 | -0.4508 | -0.5149 | -0.0212 | -0.5072 | 1.0003 | 0.4117 | 0.1361 | 0.301 | 0.1237 | 0.0119 | -0.1073 | -0.0263 | 0.0044 | -15.5997 | -13.6897 | -32.2202 | 2 | 0.1004 | 0.4685 | 0.0529 | 3.8121 | 1.995 | 4.1301 | 0.117 | -0.2117 | -0.0969 | 0.5108 | 0.1831 | -0.4002 | 0.4195 | 0.3132 | -0.3001 | 0.1216 | 0.0028 | -0.0399 | -0.0428 | 0.0129 | 0.0912 | -20.1367 | -10.15 | -15.1953 | 3 | 1.2317 | 0.0537 | 0.1195 | 1.9555 | -0.0081 | 3.3245 | -0.074 | 0.004 | 0.1581 | 0.1812 | -0.0686 | -0.1829 | -0.2391 | 0.3525 | 0.1426 | 0.1143 | 0.0064 | -0.0661 | -0.0059 | 0.0264 | 0.0853 | -6.0202 | 14.1341 | -16.2268 | 4 | 3.8966 | -4.6719 | -0.2889 | 11.6565 | 0.0469 | 2.541 | 0.0769 | 0.3103 | -0.0254 | -0.2752 | -0.2587 | -0.2429 | 0.143 | 0.5235 | 0.1818 | 0.1292 | -0.0261 | -0.1037 | 0.1969 | 0.0912 | 0.0194 | 0.5613 | 3.2961 | -5.9433 | 5 | 0.8585 | -0.034 | -0.0168 | 1.3495 | 0.1104 | 3.6796 | -0.0435 | -0.1132 | 0.0562 | 0.2053 | -0.0129 | -0.0343 | 0.064 | 0.1153 | 0.0564 | 0.1158 | 0.0357 | -0.0083 | 0.0386 | -0.004 | 0.1459 | -11.8713 | 9.2863 | -19.6844 | 6 | 1.6866 | 0.9392 | -0.7511 | 2.3432 | -1.0166 | 1.7282 | 0.0821 | 0.0251 | 0.0073 | 0.0034 | 0.0046 | 0.1375 | 0.1784 | -0.165 | -0.0866 | 0.1407 | 0.0087 | -0.0414 | 0 | 0.0026 | 0.1079 | -24.3792 | -4.8116 | -26.009 | 7 | 3.3053 | -0.123 | -0.7071 | 1.7035 | 0.1475 | 3.1667 | -0.0829 | 0.2153 | -0.2641 | -0.1968 | -0.0566 | -0.294 | 0.2449 | 0.5212 | 0.1395 | 0.0911 | 0.0576 | 0.0023 | 0.0327 | 0.0119 | 0.0673 | -3.7906 | 6.5931 | -30.1372 |
|
---|
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 | AA7 - 33 | 7 - 33 | 2 | X-RAY DIFFRACTION | 2 | AA34 - 91 | 34 - 91 | 3 | X-RAY DIFFRACTION | 3 | AA92 - 171 | 92 - 171 | 4 | X-RAY DIFFRACTION | 4 | AA172 - 199 | 172 - 199 | 5 | X-RAY DIFFRACTION | 5 | AA200 - 288 | 200 - 288 | 6 | X-RAY DIFFRACTION | 6 | AA289 - 346 | 289 - 346 | 7 | X-RAY DIFFRACTION | 7 | AA347 - 400 | 347 - 400 | | | | | | | | | | | | | | |
|
---|