ソフトウェア | 名称 | バージョン | 分類 |
---|
REFMAC | 5.1.13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: 単波長異常分散 / 解像度: 2.9→20 Å / Cor.coef. Fo:Fc: 0.943 / Cor.coef. Fo:Fc free: 0.905 / SU B: 22.38 / SU ML: 0.403 / TLS residual ADP flag: UNVERIFIED / 交差検証法: THROUGHOUT / ESU R Free: 0.434 / 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 | 0.28169 | 356 | 9.4 % | RANDOM |
---|
Rwork | 0.22234 | - | - | - |
---|
obs | 0.22788 | 3423 | 99.16 % | - |
---|
|
---|
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: 44.59 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 0.39 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | 0.39 Å2 | 0 Å2 |
---|
3- | - | - | -0.79 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 2.9→20 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 0 | 842 | 45 | 0 | 887 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.012 | 0.021 | 985 | X-RAY DIFFRACTION | r_bond_other_d0.002 | 0.02 | 332 | X-RAY DIFFRACTION | r_angle_refined_deg1.782 | 2.141 | 1521 | X-RAY DIFFRACTION | r_angle_other_deg0.913 | 2.008 | 865 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_2_deg | | | X-RAY DIFFRACTION | r_chiral_restr0.119 | 0.2 | 175 | X-RAY DIFFRACTION | r_gen_planes_refined0.009 | 0.02 | 416 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.19 | 0.2 | 284 | X-RAY DIFFRACTION | r_nbd_other0.246 | 0.2 | 462 | X-RAY DIFFRACTION | r_nbtor_other0.092 | 0.2 | 206 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.208 | 0.2 | 22 | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.154 | 0.2 | 20 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.297 | 0.2 | 16 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.124 | 0.2 | 3 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_mcbond_it | | | X-RAY DIFFRACTION | r_mcangle_it | | | X-RAY DIFFRACTION | r_scbond_it1.406 | 3 | 985 | X-RAY DIFFRACTION | r_scangle_it2.181 | 4.5 | 1521 | 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: 2.901→2.975 Å / Total num. of bins used: 20 / | Rfactor | 反射数 |
---|
Rfree | 0.375 | 25 |
---|
Rwork | 0.341 | 235 |
---|
|
---|
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 | 7.7466 | 0.4408 | 1.6534 | 10.038 | -3.5847 | 7.8579 | 0.1307 | 0.7432 | -0.2222 | 0.2338 | -0.0302 | -0.2004 | 0.3579 | -0.1869 | -0.1004 | 0.1813 | 0.2295 | 0.1883 | 0.6532 | -0.1245 | 0.5584 | 13.0799 | 30.8119 | -1.2924 | 2 | 3.6816 | 2.4372 | -0.9068 | 3.0885 | -4.6121 | 5.7218 | 0.0911 | 0.3214 | -0.715 | 0.5537 | -0.4629 | -0.4368 | -0.7292 | -0.3669 | 0.3718 | 0.3564 | 0.3076 | 0.1414 | 0.6083 | -0.149 | 0.6156 | 13.1693 | 29.2666 | 3.9548 | 3 | -8.5416 | 1.2429 | -0.7425 | 12.0907 | 3.3035 | 9.2626 | -0.7625 | 0.1488 | 0.4682 | 0.2028 | 0.6698 | 0.7633 | -0.8524 | -1.2747 | 0.0927 | 0.6686 | 0.2757 | -0.0835 | 1.0763 | 0.2795 | 0.835 | 2.9837 | 35.7721 | -1.4981 |
|
---|
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 | A1 - 22 | 2 | X-RAY DIFFRACTION | 2 | B101 - 118 | 3 | X-RAY DIFFRACTION | 3 | A23 - 26 | 4 | X-RAY DIFFRACTION | 3 | B1 - 3 | | | | |
|
---|
精密化 | *PLUS 最高解像度: 2.9 Å / 最低解像度: 30 Å / % reflection Rfree: 5 % / Rfactor Rfree: 0.282 / Rfactor Rwork: 0.222 |
---|
溶媒の処理 | *PLUS |
---|
原子変位パラメータ | *PLUS |
---|
拘束条件 | *PLUS Refine-ID | タイプ | Dev ideal |
---|
X-RAY DIFFRACTION | r_bond_d0.012 | X-RAY DIFFRACTION | r_angle_d | X-RAY DIFFRACTION | r_angle_deg1.78 | | | |
|
---|
LS精密化 シェル | *PLUS 最高解像度: 2.9 Å / 最低解像度: 3 Å |
---|