ソフトウェア | 名称 | バージョン | 分類 |
---|
REFMAC | 5.2.0005精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | HKL-3000 | | 位相決定 | MLPHARE | | 位相決定 | SHELXD | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.83→37.66 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.94 / SU B: 5.833 / SU ML: 0.092 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.155 / ESU R Free: 0.147 立体化学のターゲット値: MAXIMUM LIKELIHOOD WITH PHASES
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.22945 | 4093 | 10 % | RANDOM |
---|
Rwork | 0.17825 | - | - | - |
---|
all | 0.18334 | 36794 | - | - |
---|
obs | 0.18334 | 36794 | 97.65 % | - |
---|
|
---|
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: 30.782 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -0.49 Å2 | 0 Å2 | 0.52 Å2 |
---|
2- | - | -0.53 Å2 | 0 Å2 |
---|
3- | - | - | 1.07 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 1.83→37.66 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 3537 | 0 | 18 | 404 | 3959 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.014 | 0.022 | 3869 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.371 | 1.971 | 5274 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.74 | 5 | 500 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg41.66 | 26.235 | 170 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg15.228 | 15 | 748 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg14.766 | 15 | 13 | X-RAY DIFFRACTION | r_chiral_restr0.101 | 0.2 | 634 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 2853 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.22 | 0.2 | 1905 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.304 | 0.2 | 2736 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.161 | 0.2 | 396 | 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_refined0.196 | 0.2 | 65 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.154 | 0.2 | 37 | 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_it0.943 | 1.5 | 2501 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.526 | 2 | 3968 | X-RAY DIFFRACTION | r_scbond_it2.485 | 3 | 1520 | X-RAY DIFFRACTION | r_scangle_it3.955 | 4.5 | 1306 | 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: 1.83→1.863 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.279 | 219 | - |
---|
Rwork | 0.214 | 2108 | - |
---|
obs | - | 2108 | 75.11 % |
---|
|
---|
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 | 0.3759 | -0.0797 | 0.0997 | 0.134 | -0.0245 | 0.2253 | -0.0153 | -0.0044 | -0.024 | -0.0118 | 0.0242 | -0.0057 | -0.0187 | -0.0036 | -0.0089 | -0.0148 | -0.0064 | -0.0114 | -0.0283 | -0.0104 | -0.0257 | 6.2509 | 10.0046 | -10.0978 | 2 | 0.2801 | 0.2213 | 0.0149 | 0.6741 | 0.1786 | 0.3658 | 0.0098 | 0.0325 | -0.0597 | -0.0779 | -0.0051 | -0.0978 | -0.0093 | -0.0077 | -0.0047 | -0.0142 | 0.0069 | 0.0157 | -0.0311 | -0.0126 | -0.0272 | -9.4279 | -3.6775 | -34.1403 |
|
---|
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 | AA0 - 228 | 3 - 231 | 2 | X-RAY DIFFRACTION | 2 | BB-1 - 228 | 2 - 231 | | | | |
|
---|