ソフトウェア | 名称 | バージョン | 分類 |
---|
XDS | | データ削減 | XSCALE | | データスケーリング | PHENIX | (dev_3374)精密化 | PDB_EXTRACT | 3.24 | データ抽出 | MoRDa | | 位相決定 | Coot | | モデル構築 | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: PDB entry 2yj7A as per Morda 解像度: 1.6→36.281 Å / SU ML: 0.17 / 交差検証法: THROUGHOUT / σ(F): 1.35 / 位相誤差: 19.93
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.206 | 1255 | 10.17 % | 0 |
---|
Rwork | 0.1628 | - | - | - |
---|
obs | 0.1672 | 12335 | 99.04 % | - |
---|
|
---|
溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å |
---|
原子変位パラメータ | Biso max: 70.36 Å2 / Biso mean: 18.6506 Å2 / Biso min: 5.21 Å2 |
---|
精密化ステップ | サイクル: final / 解像度: 1.6→36.281 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 890 | 0 | 26 | 106 | 1022 |
---|
Biso mean | - | - | 37.71 | 27.64 | - |
---|
残基数 | - | - | - | - | 113 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.008 | 961 | X-RAY DIFFRACTION | f_angle_d0.978 | 1314 | X-RAY DIFFRACTION | f_dihedral_angle_d12.507 | 615 | X-RAY DIFFRACTION | f_chiral_restr0.057 | 150 | X-RAY DIFFRACTION | f_plane_restr0.006 | 170 | | | | | |
|
---|
LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 9 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
---|
1.6002-1.6642 | 0.2713 | 140 | 0.2046 | 1122 | 1262 | 93 | 1.6642-1.74 | 0.2619 | 113 | 0.1888 | 1232 | 1345 | 99 | 1.74-1.8317 | 0.2287 | 139 | 0.1851 | 1207 | 1346 | 100 | 1.8317-1.9465 | 0.2167 | 149 | 0.1805 | 1210 | 1359 | 100 | 1.9465-2.0967 | 0.209 | 133 | 0.1613 | 1241 | 1374 | 100 | 2.0967-2.3077 | 0.2028 | 145 | 0.1555 | 1220 | 1365 | 100 | 2.3077-2.6416 | 0.1798 | 149 | 0.1612 | 1242 | 1391 | 100 | 2.6416-3.3277 | 0.1864 | 156 | 0.1556 | 1250 | 1406 | 100 | 3.3277-36.2904 | 0.2078 | 131 | 0.151 | 1356 | 1487 | 100 |
|
---|
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 | 4.8359 | 6.7285 | 2.6004 | 9.4365 | 3.3919 | 2.1244 | 0.0454 | 0.6872 | 0.1062 | -0.2666 | 0.138 | -0.1402 | -0.635 | -0.1329 | -0.2198 | 0.2368 | -0.0198 | 0.01 | 0.2994 | -0.0341 | 0.2198 | -22.212 | -26.474 | 3.372 | 2 | 5.1096 | 4.2084 | 3.2101 | 3.7516 | 2.2048 | 2.6924 | 0.6124 | -1.2414 | -1.5249 | 0.3391 | -0.3684 | -1.4794 | 0.453 | -0.0041 | -0.3266 | 0.3182 | -0.0891 | -0.1684 | 0.4171 | 0.0877 | 0.6597 | -14.517 | -22.79 | 11.948 | 3 | 2.8439 | 0.2466 | -0.4039 | 3.3711 | -1.5792 | 4.2634 | -0.0536 | 0.1252 | -0.0922 | -0.1496 | -0.0838 | -0.1824 | 0.1338 | 0.2047 | 0.1494 | 0.0816 | 0.0059 | 0.0067 | 0.0483 | -0.0217 | 0.0861 | 4.988 | -17.588 | 15.178 | 4 | 6.2601 | -1.5078 | -6.6423 | 1.7219 | 1.4035 | 8.9962 | -0.0771 | 0.0703 | 0.0259 | 0.1359 | 0.1091 | 0.0642 | 0.1833 | -0.2689 | -0.0334 | 0.0642 | -0.0007 | 0.0013 | 0.0704 | -0.0055 | 0.0686 | -7.391 | -12.718 | 19.821 | 5 | 6.4205 | -3.1502 | -4.3911 | 8.1919 | 6.4837 | 7.8463 | -0.1183 | 0.4686 | -0.5335 | -0.2907 | -0.0372 | 0.0573 | -0.1786 | -0.2175 | 0.1657 | 0.0905 | -0.0318 | 0.0094 | 0.1547 | -0.0174 | 0.1588 | -13.512 | -14.242 | 13.498 | 6 | 3.4859 | -0.4636 | -0.999 | 3.7053 | 0.3066 | 1.982 | -0.0227 | 0.4329 | -0.0548 | -0.305 | -0.0423 | -0.0569 | 0.1293 | -0.2067 | 0.0637 | 0.0709 | -0.0287 | 0.0168 | 0.1065 | -0.0319 | 0.1019 | -3.494 | -16.308 | 10.08 | 7 | 7.5053 | 3.6034 | -3.0938 | 2.2801 | -2.6943 | 4.1078 | -0.0287 | -0.0772 | 0.0399 | 0.3132 | 0.0118 | 0.0166 | 0.0247 | 0.0168 | 0.0573 | 0.1283 | 0.0089 | -0.0039 | 0.0653 | -0.0149 | 0.0755 | 0.761 | -12.451 | 26.281 | 8 | 5.5979 | -0.0534 | -1.8585 | 1.9409 | -0.3467 | 3.0791 | 0.1268 | -0.2582 | 0.3307 | 0.1045 | 0.0119 | -0.0984 | -0.1351 | 0.1087 | -0.0783 | 0.1114 | -0.0115 | -0.0122 | 0.0846 | -0.0159 | 0.1002 | -3.284 | -4.597 | 23.181 | 9 | 2.469 | -0.364 | -3.2094 | 3.1378 | 0.0759 | 4.4159 | -0.0085 | 0.3096 | 0.1042 | -0.1312 | -0.0122 | -0.2721 | 0.0034 | -0.0867 | -0.0075 | 0.0784 | 0.0001 | 0.0081 | 0.0815 | 0.0028 | 0.0805 | 1.236 | -7.705 | 12.407 | 10 | 4.5296 | -1.2993 | 0.6512 | 4.3835 | 0.2971 | 3.5142 | -0.006 | 0.2964 | 0.2463 | -0.1347 | 0.0083 | 0.0205 | 0.0757 | -0.2416 | 0.026 | 0.0824 | -0.0044 | -0.0055 | 0.0575 | 0.0177 | 0.0431 | -5.241 | -3.762 | 13.178 | 11 | 2.7716 | 3.0695 | 1.3724 | 6.4655 | 1.6799 | 7.8122 | 0.0507 | 0.5433 | -0.0499 | -0.1986 | -0.0009 | -0.0992 | 0.1838 | -0.0685 | 0.0016 | 0.103 | 0.0086 | -0.0278 | 0.1707 | 0.0238 | 0.1291 | -8.917 | -5.638 | 4.518 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
---|
1 | X-RAY DIFFRACTION | 1 | ( CHAIN A AND RESID -7:-3 ) | A-7 - -3 | 2 | X-RAY DIFFRACTION | 2 | ( CHAIN A AND RESID -2:2 ) | A-2 - 2 | 3 | X-RAY DIFFRACTION | 3 | ( CHAIN A AND RESID 3:19 )A3 - 19 | 4 | X-RAY DIFFRACTION | 4 | ( CHAIN A AND RESID 20:30 )A20 - 30 | 5 | X-RAY DIFFRACTION | 5 | ( CHAIN A AND RESID 31:46 )A31 - 46 | 6 | X-RAY DIFFRACTION | 6 | ( CHAIN A AND RESID 47:57 )A47 - 57 | 7 | X-RAY DIFFRACTION | 7 | ( CHAIN A AND RESID 58:67 )A58 - 67 | 8 | X-RAY DIFFRACTION | 8 | ( CHAIN A AND RESID 68:74 )A68 - 74 | 9 | X-RAY DIFFRACTION | 9 | ( CHAIN A AND RESID 75:82 )A75 - 82 | 10 | X-RAY DIFFRACTION | 10 | ( CHAIN A AND RESID 83:93 )A83 - 93 | 11 | X-RAY DIFFRACTION | 11 | ( CHAIN A AND RESID 94:105 )A94 - 105 | | | | | | | | | | | | | | | | | | | | |
|
---|