ソフトウェア | 名称 | バージョン | 分類 |
---|
REFMAC | 5.1.24精密化 | MOSFLM | | データ削減 | CCP4 | (SCALA)データスケーリング | SOLVE | | 位相決定 | SHARP | | 位相決定 | | |
|
---|
精密化 | 構造決定の手法: 多重同系置換 / 解像度: 2.1→26.9 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.928 / SU B: 4.772 / SU ML: 0.128 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.239 / ESU R Free: 0.203 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.25421 | 2701 | 9.9 % | RANDOM |
---|
Rwork | 0.20404 | - | - | - |
---|
obs | 0.20881 | 24464 | 99.68 % | - |
---|
all | - | 27273 | - | - |
---|
|
---|
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: 38.719 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 2.4 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | -1.18 Å2 | 0 Å2 |
---|
3- | - | - | -1.23 Å2 |
---|
|
---|
Refine analyze | Luzzati coordinate error obs: 0.287 Å |
---|
精密化ステップ | サイクル: LAST / 解像度: 2.1→26.9 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 3037 | 0 | 11 | 186 | 3234 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.01 | 0.021 | 3141 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.108 | 1.98 | 4232 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg3.771 | 5 | 392 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_3_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_4_deg | | | X-RAY DIFFRACTION | r_chiral_restr0.079 | 0.2 | 475 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 2368 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.212 | 0.2 | 1413 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.117 | 0.2 | 201 | 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_refined0.216 | 0.2 | 25 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.078 | 0.2 | 7 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_mcbond_it0.86 | 1.5 | 1948 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.603 | 2 | 3107 | X-RAY DIFFRACTION | r_scbond_it2.084 | 3 | 1193 | X-RAY DIFFRACTION | r_scangle_it3.498 | 4.5 | 1125 | 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: 2.1→2.154 Å / Total num. of bins used: 20 / | Rfactor | 反射数 |
---|
Rfree | 0.275 | 218 |
---|
Rwork | 0.241 | 1717 |
---|
|
---|
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 | 0.957 | -0.1612 | 0.1681 | 1.2939 | 0.0688 | 1.4936 | 0.0696 | -0.194 | 0.1261 | 0.1947 | -0.1238 | -0.0756 | -0.0856 | -0.0914 | 0.0542 | 0.0402 | -0.0369 | 0.0125 | 0.0344 | -0.0158 | 0.048 | 23.5099 | 40.4799 | 6.2343 | 2 | 0.5715 | 0.0284 | -0.2185 | 1.3846 | 0.2873 | 1.1739 | 0.057 | 0.0969 | -0.0033 | -0.1251 | -0.0896 | -0.0302 | -0.0001 | -0.0779 | 0.0326 | 0.0422 | 0.0232 | 0.0253 | 0.0281 | 0.0181 | 0.0409 | 22.783 | 35.3013 | -17.0434 |
|
---|
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 | AA33 - 209 | 33 - 209 | 2 | X-RAY DIFFRACTION | 2 | BB33 - 208 | 33 - 208 | | | | |
|
---|