ソフトウェア | 名称 | バージョン | 分類 |
---|
REFMAC | 5 | 精密化 | DENZO | | データ削減 | SCALEPACK | | データスケーリング | CNS | | 位相決定 |
|
---|
精密化 | 構造決定の手法: フーリエ合成 / 解像度: 1.9→19.84 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.945 / SU B: 5.271 / SU ML: 0.155 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.185 / ESU R Free: 0.155 / 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 | 0.2163 | 3336 | 9.9 % | RANDOM |
---|
Rwork | 0.17928 | - | - | - |
---|
all | 0.1829 | 30446 | - | - |
---|
obs | 0.1829 | 30446 | 95.27 % | - |
---|
|
---|
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: 17.607 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -0.53 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | -0.53 Å2 | 0 Å2 |
---|
3- | - | - | 1.06 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 1.9→19.84 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 3529 | 0 | 53 | 344 | 3926 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.009 | 0.021 | 3676 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 3208 | X-RAY DIFFRACTION | r_angle_refined_deg1.404 | 1.939 | 5035 | X-RAY DIFFRACTION | r_angle_other_deg1.755 | 3 | 7471 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg4.038 | 3 | 459 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_3_deg18.298 | 15 | 578 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg | | | X-RAY DIFFRACTION | r_chiral_restr0.083 | 0.2 | 586 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 4090 | X-RAY DIFFRACTION | r_gen_planes_other0.002 | 0.02 | 718 | X-RAY DIFFRACTION | r_nbd_refined0.237 | 0.3 | 682 | X-RAY DIFFRACTION | r_nbd_other0.218 | 0.3 | 3157 | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other0.069 | 0.5 | 2 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.204 | 0.5 | 418 | X-RAY DIFFRACTION | r_xyhbond_nbd_other0.053 | 0.5 | 3 | X-RAY DIFFRACTION | r_metal_ion_refined | | | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.277 | 0.3 | 20 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.333 | 0.3 | 36 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.19 | 0.5 | 20 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_mcbond_it0.722 | 1.5 | 2300 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.348 | 2 | 3731 | X-RAY DIFFRACTION | r_scbond_it1.636 | 3 | 1376 | X-RAY DIFFRACTION | r_scangle_it2.71 | 4.5 | 1304 | 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: 1.9→1.949 Å / Total num. of bins used: 20 / | Rfactor | 反射数 |
---|
Rfree | 0.287 | 216 |
---|
Rwork | 0.244 | 1853 |
---|
|
---|
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 | 0.3655 | -0.0557 | 0.256 | 0.4429 | 0.2613 | 0.8747 | -0.0113 | -0.0063 | 0.0645 | -0.0466 | 0.0318 | -0.0829 | 0.0172 | 0.0278 | -0.0205 | 0.1559 | 0.0026 | 0.0075 | 0.1329 | -0.0035 | 0.1302 | -47.6469 | -11.5538 | -18.7611 | 2 | 0.445 | -0.1237 | 0.2064 | 0.4976 | -0.1855 | 0.8245 | 0.0014 | 0.0183 | 0.0475 | 0.0501 | 0.0389 | 0.0658 | 0.0225 | -0.0316 | -0.0403 | 0.157 | -0.0098 | 0.0085 | 0.1297 | 0.008 | 0.125 | -67.8519 | -12.1129 | -17.2704 | 3 | 0.669 | -0.1684 | -0.1005 | 1.8876 | 0.2961 | 0.6393 | 0.0125 | -0.0019 | -0.0238 | -0.0388 | 0.0442 | -0.1697 | 0.0547 | 0.0403 | -0.0566 | 0.1899 | 0.0127 | -0.0306 | 0.1016 | -0.0106 | 0.1116 | -46.6574 | -36.7739 | -16.3906 | 4 | 0.4446 | 0.2064 | -0.2101 | 1.7809 | -0.3027 | 0.5975 | 0.0382 | 0.048 | -0.0564 | 0.024 | 0.0056 | 0.2067 | -0.0028 | 0.0062 | -0.0438 | 0.1683 | -0.0058 | -0.0296 | 0.0906 | -0.0022 | 0.1437 | -66.5045 | -37.7866 | -20.243 | 5 | -27.5166 | 0.3871 | -1.5076 | 3.4827 | 0.4482 | -0.7774 | 0.3372 | 0.2076 | -0.0816 | 0.2016 | -0.1428 | -0.0576 | 0.1235 | 0.0521 | -0.1944 | 0.4282 | 0.0188 | -0.0199 | 0.0695 | 0.029 | 0.0139 | -57.1844 | -24.591 | -17.5913 | 6 | -454.8938 | -228.4743 | -287.6143 | 317.4206 | 221.1378 | -62.3421 | -1.2248 | 3.5127 | -0.7365 | -3.1583 | -1.2819 | 2.4797 | -4.563 | -4.8716 | 2.5067 | 0.0274 | -0.0169 | -0.0373 | 0.3879 | -0.0656 | 0.216 | -38.0228 | -18.3578 | -4.1454 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Auth seq-ID |
---|
1 | X-RAY DIFFRACTION | 1 | A10 - 127 | 2 | X-RAY DIFFRACTION | 2 | B11 - 125 | 3 | X-RAY DIFFRACTION | 3 | C11 - 125 | 4 | X-RAY DIFFRACTION | 4 | D11 - 123 | 5 | X-RAY DIFFRACTION | 5 | C601 | 6 | X-RAY DIFFRACTION | 5 | B602 | 7 | X-RAY DIFFRACTION | 6 | A701 | | | | | | | |
|
---|