ソフトウェア | 名称 | バージョン | 分類 |
---|
REFMAC | 5.2.0019精密化 | SBC-Collect | | データ収集 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | HKL-3000 | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2.1→37.77 Å / Cor.coef. Fo:Fc: 0.944 / Cor.coef. Fo:Fc free: 0.905 / SU B: 9.321 / SU ML: 0.131 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.217 / 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 | 0.24618 | 1234 | 5.1 % | RANDOM |
---|
Rwork | 0.18536 | - | - | - |
---|
all | 0.18838 | 24182 | - | - |
---|
obs | 0.18838 | 24182 | 99.51 % | - |
---|
|
---|
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 |
---|
原子変位パラメータ | Biso mean: 18.526 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -0.71 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | 0.38 Å2 | 0 Å2 |
---|
3- | - | - | 0.33 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 2.1→37.77 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 2713 | 0 | 6 | 302 | 3021 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.015 | 0.022 | 2876 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.353 | 1.947 | 3923 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.222 | 5 | 376 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg38.846 | 24.754 | 122 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg16.915 | 15 | 503 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg12.106 | 15 | 17 | X-RAY DIFFRACTION | r_chiral_restr0.096 | 0.2 | 477 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 2141 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.215 | 0.2 | 1540 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.296 | 0.2 | 2117 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.179 | 0.2 | 252 | 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_refined0.223 | 0.2 | 46 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.241 | 0.2 | 22 | 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_it0.832 | 1.5 | 1890 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.396 | 2 | 2985 | X-RAY DIFFRACTION | r_scbond_it2.349 | 3 | 1112 | X-RAY DIFFRACTION | r_scangle_it3.476 | 4.5 | 937 | 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→2.15 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.273 | 86 | - |
---|
Rwork | 0.183 | 1599 | - |
---|
obs | - | - | 95.52 % |
---|
|
---|
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 | 5.5881 | -2.0277 | 0.3119 | 4.2656 | -0.6404 | 7.227 | -0.1579 | 0.0273 | -0.2252 | 0.1094 | 0.0834 | -0.0325 | 0.2706 | 0.3117 | 0.0745 | -0.0963 | 0.0096 | 0.0185 | -0.1676 | -0.0181 | -0.1551 | 46.4517 | 46.8968 | 23.5463 | 2 | 3.5546 | -0.7943 | -1.3883 | 0.6528 | -0.0353 | 0.9701 | -0.1072 | 0.4117 | -0.0638 | -0.0965 | 0.1097 | 0.0636 | 0.2326 | -0.207 | -0.0025 | -0.0514 | -0.0558 | -0.0166 | -0.0508 | 0.005 | -0.0814 | 24.5536 | 55.5942 | 34.6643 | 3 | 2.7418 | -1.2009 | 0.1972 | 2.9914 | -1.7624 | 1.8843 | -0.0348 | -0.0673 | -0.017 | -0.0786 | 0.0764 | 0.063 | 0.098 | 0.034 | -0.0416 | -0.0231 | -0.0056 | 0.0011 | -0.0305 | -0.0065 | -0.018 | 27.7269 | 59.6739 | 47.0208 | 4 | 17.6097 | 5.2369 | 4.3428 | 12.5334 | -1.926 | 4.35 | 0.4259 | -0.0603 | -0.6754 | 0.0278 | -0.2957 | -1.3537 | 0.1457 | 0.6252 | -0.1302 | -0.1286 | 0.0447 | 0.0173 | -0.0464 | -0.1616 | 0.2712 | 60.0857 | 66.4404 | 36.7953 | 5 | 2.7315 | 0.8448 | -1.9192 | 0.8424 | 0.1674 | 2.875 | 0.0939 | -0.3699 | 0.0689 | 0.3047 | 0.0319 | -0.134 | 0.0471 | 0.2682 | -0.1258 | -0.0896 | -0.0059 | -0.0564 | -0.0589 | -0.0327 | -0.0854 | 41.341 | 73.4831 | 52.2784 | 6 | 1.8514 | -0.3131 | 0.2001 | 2.7081 | -1.8303 | 3.775 | 0.002 | 0.034 | 0.1481 | 0.1338 | 0.0174 | -0.0611 | -0.1295 | -0.0094 | -0.0194 | -0.0683 | -0.0139 | 0.0265 | -0.0546 | -0.0203 | -0.0116 | 30.1382 | 71.6664 | 45.4424 |
|
---|
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 - 55 | 10 - 58 | 2 | X-RAY DIFFRACTION | 2 | AA56 - 143 | 59 - 146 | 3 | X-RAY DIFFRACTION | 3 | AA144 - 193 | 147 - 196 | 4 | X-RAY DIFFRACTION | 4 | BB8 - 55 | 11 - 58 | 5 | X-RAY DIFFRACTION | 5 | BB56 - 143 | 59 - 146 | 6 | X-RAY DIFFRACTION | 6 | BB144 - 193 | 147 - 196 | | | | | | | | | | | | |
|
---|