ソフトウェア | 名称 | バージョン | 分類 |
---|
SBC-Collect | | データ収集 | HKL-3000 | | 位相決定 | SHELX | | モデル構築 | ARP/wARP | | モデル構築 | MOLREP | | 位相決定 | REFMAC | 5.5.0109精密化 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | SHELX | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.35→40 Å / Cor.coef. Fo:Fc: 0.976 / Cor.coef. Fo:Fc free: 0.967 / SU B: 1.612 / SU ML: 0.03 / 交差検証法: THROUGHOUT / σ(F): 2 / σ(I): 2 / ESU R: 0.053 / ESU R Free: 0.052 / 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 | 0.17237 | 1937 | 5 % | RANDOM |
---|
Rwork | 0.1342 | - | - | - |
---|
all | 0.14 | 38376 | - | - |
---|
obs | 0.13612 | 36439 | 92.91 % | - |
---|
|
---|
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: MASK |
---|
原子変位パラメータ | Biso mean: 11.817 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 0.12 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | -0.54 Å2 | 0 Å2 |
---|
3- | - | - | 0.42 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 1.35→40 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 1295 | 0 | 1 | 349 | 1645 |
---|
|
---|
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 | 1354 | X-RAY DIFFRACTION | r_bond_other_d0.003 | 0.02 | 906 | X-RAY DIFFRACTION | r_angle_refined_deg1.862 | 1.929 | 1838 | X-RAY DIFFRACTION | r_angle_other_deg1.119 | 3 | 2203 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.467 | 5 | 168 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg32.859 | 24.658 | 73 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.22 | 15 | 231 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg14.467 | 15 | 6 | X-RAY DIFFRACTION | r_chiral_restr0.138 | 0.2 | 191 | X-RAY DIFFRACTION | r_gen_planes_refined0.012 | 0.02 | 1542 | X-RAY DIFFRACTION | r_gen_planes_other0.002 | 0.02 | 296 | X-RAY DIFFRACTION | r_nbd_refined | | | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined | | | 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_refined | | | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined | | | 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_it2.385 | 1.5 | 804 | X-RAY DIFFRACTION | r_mcbond_other0.888 | 1.5 | 328 | X-RAY DIFFRACTION | r_mcangle_it3.374 | 2 | 1293 | X-RAY DIFFRACTION | r_scbond_it5.416 | 3 | 550 | X-RAY DIFFRACTION | r_scangle_it7.719 | 4.5 | 540 | X-RAY DIFFRACTION | r_rigid_bond_restr2.243 | 3 | 2260 | X-RAY DIFFRACTION | r_sphericity_free | | | X-RAY DIFFRACTION | r_sphericity_bonded | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 1.35→1.385 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.315 | 128 | - |
---|
Rwork | 0.284 | 2247 | - |
---|
obs | - | - | 79.09 % |
---|
|
---|