ソフトウェア | 名称 | バージョン | 分類 |
---|
REFMAC | 5.8.0352精密化 | DIALS | | データ削減 | Aimless | | データスケーリング | PHASER | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: 7OMZ 解像度: 1.63→46.832 Å / Cor.coef. Fo:Fc: 0.977 / Cor.coef. Fo:Fc free: 0.972 / SU B: 2.764 / SU ML: 0.048 / 交差検証法: FREE R-VALUE / ESU R: 0.06 / ESU R Free: 0.062 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.1779 | 2675 | 5.038 % |
---|
Rwork | 0.155 | 50422 | - |
---|
all | 0.156 | - | - |
---|
obs | - | 53097 | 99.891 % |
---|
|
---|
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 BULK SOLVENT |
---|
原子変位パラメータ | Biso mean: 24.661 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 0.706 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | 0.706 Å2 | 0 Å2 |
---|
3- | - | - | -1.412 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 1.63→46.832 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 1704 | 101 | 72 | 356 | 2233 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.012 | 0.012 | 1951 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.016 | 1633 | X-RAY DIFFRACTION | r_angle_refined_deg1.889 | 1.671 | 2665 | X-RAY DIFFRACTION | r_angle_other_deg0.624 | 1.559 | 3825 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.197 | 5 | 215 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg6.676 | 5 | 11 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg13.339 | 10 | 293 | X-RAY DIFFRACTION | r_dihedral_angle_6_deg17.748 | 10 | 97 | X-RAY DIFFRACTION | r_chiral_restr0.097 | 0.2 | 285 | X-RAY DIFFRACTION | r_gen_planes_refined0.011 | 0.02 | 2131 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 393 | X-RAY DIFFRACTION | r_nbd_refined0.223 | 0.2 | 325 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.185 | 0.2 | 1536 | X-RAY DIFFRACTION | r_nbtor_refined0.191 | 0.2 | 909 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.083 | 0.2 | 959 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.182 | 0.2 | 291 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.221 | 0.2 | 9 | X-RAY DIFFRACTION | r_nbd_other0.248 | 0.2 | 48 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.313 | 0.2 | 30 | X-RAY DIFFRACTION | r_mcbond_it1.823 | 2.19 | 839 | X-RAY DIFFRACTION | r_mcbond_other1.824 | 2.189 | 838 | X-RAY DIFFRACTION | r_mcangle_it2.424 | 3.276 | 1049 | X-RAY DIFFRACTION | r_mcangle_other2.423 | 3.277 | 1050 | X-RAY DIFFRACTION | r_scbond_it3.09 | 2.484 | 1112 | X-RAY DIFFRACTION | r_scbond_other3.089 | 2.485 | 1113 | X-RAY DIFFRACTION | r_scangle_it4.469 | 3.6 | 1612 | X-RAY DIFFRACTION | r_scangle_other4.468 | 3.601 | 1613 | X-RAY DIFFRACTION | r_lrange_it7.292 | 36.219 | 2396 | X-RAY DIFFRACTION | r_lrange_other6.874 | 32.058 | 2267 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Rfactor all | Num. reflection all | Fsc free | Fsc work | % reflection obs (%) | WRfactor Rwork |
---|
1.63-1.672 | 0.287 | 219 | 0.29 | 3593 | 0.29 | 3843 | 0.936 | 0.933 | 99.1933 | 0.29 | 1.672-1.718 | 0.29 | 185 | 0.262 | 3581 | 0.264 | 3767 | 0.935 | 0.948 | 99.9734 | 0.261 | 1.718-1.768 | 0.274 | 191 | 0.24 | 3459 | 0.242 | 3650 | 0.952 | 0.961 | 100 | 0.233 | 1.768-1.822 | 0.244 | 179 | 0.213 | 3379 | 0.215 | 3558 | 0.966 | 0.97 | 100 | 0.203 | 1.822-1.882 | 0.233 | 157 | 0.188 | 3265 | 0.19 | 3424 | 0.971 | 0.978 | 99.9416 | 0.176 | 1.882-1.948 | 0.212 | 141 | 0.176 | 3209 | 0.177 | 3351 | 0.973 | 0.98 | 99.9702 | 0.161 | 1.948-2.021 | 0.205 | 165 | 0.157 | 3059 | 0.159 | 3224 | 0.977 | 0.984 | 100 | 0.141 | 2.021-2.103 | 0.178 | 161 | 0.144 | 2951 | 0.146 | 3112 | 0.98 | 0.987 | 100 | 0.132 | 2.103-2.197 | 0.181 | 144 | 0.142 | 2870 | 0.144 | 3014 | 0.978 | 0.987 | 100 | 0.13 | 2.197-2.304 | 0.176 | 119 | 0.138 | 2757 | 0.14 | 2877 | 0.981 | 0.988 | 99.9652 | 0.127 | 2.304-2.428 | 0.169 | 149 | 0.132 | 2579 | 0.134 | 2736 | 0.982 | 0.989 | 99.7076 | 0.122 | 2.428-2.575 | 0.161 | 118 | 0.133 | 2498 | 0.134 | 2618 | 0.984 | 0.989 | 99.9236 | 0.123 | 2.575-2.752 | 0.16 | 130 | 0.138 | 2307 | 0.139 | 2438 | 0.984 | 0.989 | 99.959 | 0.131 | 2.752-2.972 | 0.179 | 125 | 0.151 | 2169 | 0.153 | 2294 | 0.98 | 0.986 | 100 | 0.144 | 2.972-3.254 | 0.181 | 124 | 0.163 | 2013 | 0.164 | 2138 | 0.983 | 0.986 | 99.9532 | 0.158 | 3.254-3.636 | 0.174 | 108 | 0.151 | 1846 | 0.152 | 1955 | 0.985 | 0.988 | 99.9488 | 0.149 | 3.636-4.194 | 0.144 | 87 | 0.12 | 1635 | 0.121 | 1722 | 0.989 | 0.992 | 100 | 0.118 | 4.194-5.126 | 0.144 | 79 | 0.124 | 1418 | 0.125 | 1497 | 0.991 | 0.993 | 100 | 0.123 | 5.126-7.207 | 0.19 | 45 | 0.178 | 1142 | 0.178 | 1187 | 0.983 | 0.986 | 100 | 0.176 | 7.207-46.832 | 0.165 | 49 | 0.204 | 692 | 0.202 | 747 | 0.986 | 0.974 | 99.1968 | 0.198 |
|
---|
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 | 0.6535 | 0.0341 | -0.4256 | 0.8551 | 0.0305 | 0.96 | -0.0356 | -0.0473 | -0.0113 | 0.064 | 0.0521 | -0.0307 | -0.0022 | 0.0782 | -0.0166 | 0.0236 | 0.0102 | 0.0063 | 0.0117 | -0.0001 | 0.0052 | -9.2452 | 8.151 | -34.0325 | 2 | 1.7472 | 0.0016 | -0.9561 | 0.4264 | 1.067 | 3.1985 | 0.1217 | 0.1072 | 0.1657 | -0.1162 | 0.0605 | -0.039 | -0.3498 | 0.0768 | -0.1822 | 0.0752 | -0.0102 | 0.0284 | 0.0172 | 0.0111 | 0.0322 | -5.8132 | 20.7325 | -42.962 |
|
---|
精密化 TLSグループ | Selection: ALL |
---|