ソフトウェア | 名称 | バージョン | 分類 |
---|
PXSOFT | | データ収集 | PHASER | | 位相決定 | PHENIX | (phenix.refine: 1.6.4_486)精密化 | XDS | | データ削減 | XDS | | データスケーリング | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ENTRY 1UT7 + B-DNA model 解像度: 4.25→46.203 Å / SU ML: 0.54 / σ(F): 1.33 / 位相誤差: 29.76 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.3092 | 1763 | 10.03 % |
---|
Rwork | 0.2502 | - | - |
---|
obs | 0.2562 | 9600 | 99.3 % |
---|
|
---|
溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 175.159 Å2 / ksol: 0.28 e/Å3 |
---|
原子変位パラメータ | | Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -31.7042 Å2 | 0 Å2 | -0 Å2 |
---|
2- | - | 33.6151 Å2 | 0 Å2 |
---|
3- | - | - | -1.9109 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 4.25→46.203 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 4601 | 1066 | 9 | 0 | 5676 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.015 | 5934 | X-RAY DIFFRACTION | f_angle_d2.285 | 8239 | X-RAY DIFFRACTION | f_dihedral_angle_d23.198 | 2236 | X-RAY DIFFRACTION | f_chiral_restr0.104 | 861 | X-RAY DIFFRACTION | f_plane_restr0.01 | 845 | | | | | |
|
---|
Refine LS restraints NCS | Ens-ID | Dom-ID | Auth asym-ID | 数 | Refine-ID | タイプ | Rms dev position (Å) |
---|
1 | 1 | A1078 | X-RAY DIFFRACTION | POSITIONAL | 1 | 2 | C1078 | X-RAY DIFFRACTION | POSITIONAL0.058 | 2 | 1 | B1109 | X-RAY DIFFRACTION | POSITIONAL | 2 | 2 | D1109 | X-RAY DIFFRACTION | POSITIONAL0.035 | | | | | | | | |
|
---|
LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
---|
4.2501-4.365 | 0.3788 | 131 | 0.3236 | 1195 | X-RAY DIFFRACTION | 99 | 4.365-4.4933 | 0.3496 | 138 | 0.301 | 1220 | X-RAY DIFFRACTION | 99 | 4.4933-4.6382 | 0.2864 | 134 | 0.2736 | 1228 | X-RAY DIFFRACTION | 100 | 4.6382-4.8038 | 0.293 | 135 | 0.2416 | 1214 | X-RAY DIFFRACTION | 99 | 4.8038-4.9959 | 0.3076 | 138 | 0.249 | 1226 | X-RAY DIFFRACTION | 100 | 4.9959-5.223 | 0.3012 | 136 | 0.24 | 1208 | X-RAY DIFFRACTION | 99 | 5.223-5.498 | 0.2906 | 130 | 0.2269 | 1227 | X-RAY DIFFRACTION | 99 | 5.498-5.8418 | 0.2638 | 139 | 0.2231 | 1226 | X-RAY DIFFRACTION | 99 | 5.8418-6.2918 | 0.2264 | 139 | 0.2349 | 1221 | X-RAY DIFFRACTION | 100 | 6.2918-6.9231 | 0.3149 | 137 | 0.2086 | 1223 | X-RAY DIFFRACTION | 100 | 6.9231-7.9206 | 0.2698 | 138 | 0.2434 | 1210 | X-RAY DIFFRACTION | 100 | 7.9206-9.9626 | 0.2968 | 138 | 0.2081 | 1225 | X-RAY DIFFRACTION | 99 | 9.9626-46.2056 | 0.3199 | 130 | 0.2611 | 1193 | X-RAY DIFFRACTION | 98 |
|
---|
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 | 5.3111 | -0.1181 | -2.2084 | 8.9533 | 1.0575 | 1.023 | -0.2819 | 1.2804 | -0.6263 | -0.0265 | 0.2459 | 0.2199 | 0.0679 | 0.1221 | 0.2122 | 0.9467 | -0.2772 | -0.061 | 0.7112 | -0.2087 | 0.8253 | 20.5564 | -20.859 | -35.9018 | 2 | 1.6952 | -0.0445 | 1.209 | 8.2427 | 4.171 | 2.9771 | -0.9269 | -1.9672 | -0.2017 | 4.0752 | 0.6297 | -1.0884 | 1.7064 | 0.2687 | -0.3728 | 2.7784 | 0.6175 | -0.4513 | 2.0771 | 0.1263 | 0.8081 | 24.7868 | -19.8406 | -3.4432 | 3 | 6.3958 | -5.3525 | 0.5952 | 4.9522 | -0.9758 | 0.5378 | 1.1192 | 0.9003 | -1.5678 | -1.2944 | -0.1943 | 0.7131 | -0.0259 | -0.6998 | -0.7332 | 1.1649 | -0.2173 | 0.0006 | 1.625 | 0.0049 | 1.7416 | 13.6677 | 24.8504 | -48.4718 | 4 | 5.2314 | 3.3484 | -0.2769 | 6.4791 | -5.1608 | 5.7169 | 0.1723 | -1.5104 | -0.5892 | 2.6707 | 0.5239 | 0.5212 | -1.7102 | 1.4366 | -0.0497 | 2.3963 | 0.2136 | -0.0282 | 2.4027 | 0.597 | 2.2751 | 9.5472 | 21.3201 | -16.7608 | 5 | 1.1423 | -1.6137 | -1.462 | 2.2906 | 2.0655 | 1.871 | 0.3104 | -0.5093 | 0.1752 | 0.9598 | 0.6427 | -1.052 | -0.099 | -1.1599 | -0.9048 | 2.8307 | -0.1693 | -0.3534 | 2.383 | 0.1743 | 1.4283 | 17.9631 | -0.3288 | -14.4287 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
---|
1 | X-RAY DIFFRACTION | 1 | chain A2 | X-RAY DIFFRACTION | 2 | chain B3 | X-RAY DIFFRACTION | 3 | chain C4 | X-RAY DIFFRACTION | 4 | chain D5 | X-RAY DIFFRACTION | 5 | chain E or chain F | | | | |
|
---|