ソフトウェア | 名称 | バージョン | 分類 |
---|
PHENIX | (PHENIX.REFINE)精密化 | XDS | | データ削減 | SCALA | | 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: PDB ENTRY 2TRX 解像度: 2.45→58.102 Å / SU ML: 0.22 / σ(F): 1.34 / 位相誤差: 19.26 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.211 | 582 | 4.9 % |
---|
Rwork | 0.1604 | - | - |
---|
obs | 0.1629 | 11799 | 99.83 % |
---|
|
---|
溶媒の処理 | 減衰半径: 0.7 Å / VDWプローブ半径: 1 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 0.364 Å2 / ksol: 0.7 e/Å3 |
---|
原子変位パラメータ | Biso mean: 44.2 Å2 |
---|
精密化ステップ | サイクル: LAST / 解像度: 2.45→58.102 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 1674 | 0 | 8 | 69 | 1751 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.015 | 1880 | X-RAY DIFFRACTION | f_angle_d1.474 | 2559 | X-RAY DIFFRACTION | f_dihedral_angle_d13.985 | 759 | X-RAY DIFFRACTION | f_chiral_restr0.077 | 280 | X-RAY DIFFRACTION | f_plane_restr0.007 | 338 | | | | | |
|
---|
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 (%) |
---|
2.4505-2.6971 | 0.2503 | 140 | 0.1682 | 2722 | X-RAY DIFFRACTION | 100 | 2.6971-3.0873 | 0.2265 | 158 | 0.1687 | 2734 | X-RAY DIFFRACTION | 100 | 3.0873-3.8896 | 0.1855 | 160 | 0.144 | 2770 | X-RAY DIFFRACTION | 100 | 3.8896-58.1178 | 0.2122 | 124 | 0.1659 | 2991 | X-RAY DIFFRACTION | 99 |
|
---|
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 | 5.7091 | 2.2781 | 1.4977 | 6.0049 | 0.7905 | 5.8896 | 0.1347 | -0.8143 | -0.5028 | 0.7625 | -0.1077 | -0.2911 | 0.3703 | 0.33 | -0.1977 | 0.3995 | 0.0023 | -0.0221 | 0.4591 | 0.0046 | 0.3794 | 18.8503 | 54.5505 | 22.1094 | 2 | 2.7761 | -0.8739 | 0.9095 | 1.8105 | 0.014 | 3.492 | 0.2969 | 0.1653 | -0.1574 | -0.2864 | -0.0131 | -0.1003 | 0.0302 | 0.1684 | -0.3167 | 0.3076 | -0.053 | 0.013 | 0.2324 | -0.0592 | 0.3217 | 16.3118 | 56.7907 | 6.7705 | 3 | 6.7678 | -0.9174 | 0.0063 | 2.5466 | 0.1872 | 2.5851 | 0.0404 | -0.3427 | 0.3708 | 0.411 | 0.0055 | -0.1442 | 0.0121 | -0.0442 | -0.0945 | 0.2527 | -0.0666 | 0.0012 | 0.2271 | -0.0637 | 0.2506 | 15.8025 | 56.8364 | 16.3838 | 4 | 3.9128 | 0.6114 | 1.8821 | 2.0734 | 0.9043 | 4.6095 | -0.2123 | 0.034 | 0.8234 | -0.1345 | 0.081 | -0.247 | -1.4377 | 0.2772 | 0.1963 | 0.4404 | -0.1065 | 0.0433 | 0.2347 | -0.037 | 0.4622 | 15.6098 | 66.3116 | 13.6136 | 5 | 6.5204 | 2.7384 | 2.4023 | 4.5643 | 2.2573 | 3.627 | 0.4685 | 0.0427 | 0.754 | 0.3589 | -0.3722 | 0.066 | -0.857 | 0.5479 | 0.023 | 0.8464 | -0.4597 | 0.1271 | 0.6488 | 0.0082 | 0.5775 | 26.315 | 67.5751 | 7.5931 | 6 | 3.0248 | -3.1595 | 0.809 | 8.8412 | 3.0252 | 3.0292 | 0.3603 | 0.1451 | 0.7385 | -0.3815 | -0.4572 | -0.7458 | -0.9565 | 0.3212 | 0.1232 | 0.3552 | -0.0174 | 0.0333 | 0.324 | -0.0021 | 0.4188 | 22.9893 | 45.536 | 9.3531 | 7 | 6.5205 | -1.3581 | 1.9438 | 3.7668 | -1.3526 | 6.6407 | 0.0369 | -0.3657 | 0.1977 | -0.1287 | -0.2028 | -0.5079 | 0.0434 | 0.4268 | 0.2329 | 0.2196 | 0.0227 | 0.0427 | 0.2181 | 0.0332 | 0.2829 | 21.7126 | 39.7085 | 10.6792 | 8 | 8.3378 | 0.0691 | 3.4176 | 4.9771 | 0.3349 | 6.1944 | -0.4197 | -0.5387 | 0.1107 | 0.4813 | 0.0736 | 0.096 | -0.5874 | -0.0968 | 0.2791 | 0.2953 | -0.0129 | -0.001 | 0.3427 | 0.0456 | 0.3436 | 12.0759 | 40.8754 | 19.5989 | 9 | 2.5596 | 0.2371 | 2.3385 | 3.7022 | -0.8476 | 2.4432 | 0.05 | 0.3335 | -0.3253 | -0.4234 | 0.0162 | -0.3128 | -0.0006 | 0.4732 | -0.0034 | 0.3087 | 0.0236 | 0.0992 | 0.2556 | 0.0055 | 0.3832 | 20.2631 | 39.4931 | 5.0998 | 10 | 6.8839 | -0.3191 | -0.598 | 3.5814 | 0.2754 | 3.4477 | 0.0899 | -0.2131 | -0.8235 | 0.0313 | -0.0503 | -0.0994 | 0.7242 | 0.1977 | -0.1245 | 0.3881 | 0.0386 | 0.002 | 0.1735 | 0.0541 | 0.3422 | 17.4353 | 31.0023 | 10.3704 | 11 | 5.3283 | -0.011 | 1.4587 | 4.927 | -0.4634 | 3.596 | -0.7015 | -0.3137 | -0.5423 | -0.1912 | -0.5186 | -0.4806 | 1.1765 | 0.8632 | -0.1952 | 0.7727 | 0.0504 | 0.3251 | 0.5598 | 0.3563 | 0.6323 | 14.7384 | 29.6391 | 23.0526 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
---|
1 | X-RAY DIFFRACTION | 1 | CHAIN A AND (RESSEQ 2:20)2 | X-RAY DIFFRACTION | 2 | CHAIN A AND (RESSEQ 21:47)3 | X-RAY DIFFRACTION | 3 | CHAIN A AND (RESSEQ 48:69)4 | X-RAY DIFFRACTION | 4 | CHAIN A AND (RESSEQ 70:94)5 | X-RAY DIFFRACTION | 5 | CHAIN A AND (RESSEQ 95:106)6 | X-RAY DIFFRACTION | 6 | CHAIN B AND (RESSEQ 2:10)7 | X-RAY DIFFRACTION | 7 | CHAIN B AND (RESSEQ 11:31)8 | X-RAY DIFFRACTION | 8 | CHAIN B AND (RESSEQ 32:52)9 | X-RAY DIFFRACTION | 9 | CHAIN B AND (RESSEQ 53:69)10 | X-RAY DIFFRACTION | 10 | CHAIN B AND (RESSEQ 70:94)11 | X-RAY DIFFRACTION | 11 | CHAIN B AND (RESSEQ 95:106) | | | | | | | | | | |
|
---|