ソフトウェア | 名称 | バージョン | 分類 |
---|
HKL-2000 | | データ収集 | PHENIX | | モデル構築 | PHENIX | (phenix.refine: 1.7.2_869)精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | PHENIX | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: 2ve7 解像度: 1.03→41.229 Å / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.8846 / SU ML: 0.21 / σ(F): 1.34 / 位相誤差: 18.32 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.2066 | 2000 | 2.51 % |
---|
Rwork | 0.1929 | - | - |
---|
obs | 0.1932 | 79657 | 99.17 % |
---|
|
---|
溶媒の処理 | 減衰半径: 0.86 Å / VDWプローブ半径: 1.1 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 37.031 Å2 / ksol: 0.361 e/Å3 |
---|
原子変位パラメータ | Biso max: 53.16 Å2 / Biso mean: 16.2841 Å2 / Biso min: 6.33 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 1.0151 Å2 | -0 Å2 | -0 Å2 |
---|
2- | - | -0.7806 Å2 | 0 Å2 |
---|
3- | - | - | -0.2345 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 1.03→41.229 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 1366 | 0 | 0 | 251 | 1617 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.006 | 1402 | X-RAY DIFFRACTION | f_angle_d1.092 | 1895 | X-RAY DIFFRACTION | f_chiral_restr0.077 | 200 | X-RAY DIFFRACTION | f_plane_restr0.006 | 243 | X-RAY DIFFRACTION | f_dihedral_angle_d13.015 | 525 | | | | | |
|
---|
LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 14 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
---|
1.0301-1.0559 | 0.2438 | 143 | 0.2523 | 5465 | 5608 | 99 | 1.0559-1.0844 | 0.2499 | 139 | 0.2319 | 5506 | 5645 | 100 | 1.0844-1.1163 | 0.2036 | 142 | 0.2073 | 5531 | 5673 | 100 | 1.1163-1.1524 | 0.2014 | 144 | 0.2018 | 5522 | 5666 | 100 | 1.1524-1.1936 | 0.2296 | 146 | 0.1991 | 5572 | 5718 | 100 | 1.1936-1.2414 | 0.197 | 138 | 0.195 | 5526 | 5664 | 100 | 1.2414-1.2979 | 0.1848 | 143 | 0.1928 | 5552 | 5695 | 100 | 1.2979-1.3663 | 0.1786 | 146 | 0.1914 | 5561 | 5707 | 100 | 1.3663-1.4519 | 0.2132 | 141 | 0.195 | 5571 | 5712 | 100 | 1.4519-1.564 | 0.2023 | 144 | 0.1789 | 5592 | 5736 | 100 | 1.564-1.7214 | 0.2281 | 143 | 0.1922 | 5526 | 5669 | 99 | 1.7214-1.9705 | 0.2347 | 146 | 0.1878 | 5519 | 5665 | 98 | 1.9705-2.4826 | 0.1797 | 138 | 0.1802 | 5614 | 5752 | 99 | 2.4826-41.2625 | 0.2059 | 147 | 0.1951 | 5600 | 5747 | 95 |
|
---|
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 | 2.5866 | -0.6313 | -0.6397 | 3.2464 | -0.8316 | 5.905 | -0.0432 | 0.6374 | 0.0018 | -0.6641 | 0.1193 | -0.0991 | -0.1014 | 0.1661 | -0.0319 | 0.162 | -0.0411 | 0.008 | 0.2003 | -0.0242 | 0.0974 | -7.5007 | -18.956 | -8.0825 | 2 | 3.3883 | 0.1658 | -0.3995 | 6.4411 | -0.3655 | 3.4953 | 0.0055 | 0.1166 | 0.4776 | -0.1371 | -0.055 | 0.0689 | -0.5302 | 0.0444 | 0.0067 | 0.1068 | -0.0106 | -0.0138 | 0.0685 | 0.012 | 0.1067 | -9.042 | -5.1939 | 3.3485 | 3 | 2.6894 | 0.7867 | -0.7854 | 2.9447 | 0.5063 | 1.284 | -0.0059 | -0.2353 | -0.3587 | 0.511 | -0.1338 | 0.8231 | 0.2074 | -0.2747 | 0.0317 | 0.0916 | -0.0179 | 0.0658 | 0.1034 | 0.0006 | 0.1759 | -16.8384 | -18.3827 | 12.867 | 4 | 4.4044 | 4.419 | -5.2571 | 4.6115 | -5.4474 | 6.4341 | 0.0098 | 0.1108 | 0.2715 | 0.0715 | 0.0928 | 0.2179 | -0.1228 | -0.0191 | -0.1399 | 0.0827 | -0.007 | 0.002 | 0.0913 | -0.0008 | 0.0851 | -6.7384 | -5.0437 | 9.3744 | 5 | 7.1473 | 3.7538 | -2.8079 | 4.3708 | -0.7324 | 1.9163 | 0.1538 | 0.1206 | 0.6637 | -0.0742 | 0.0518 | 0.2042 | -0.1584 | -0.0087 | -0.224 | 0.0927 | 0.0006 | 0.001 | 0.0765 | 0.0174 | 0.092 | -0.1279 | 0.8692 | 9.1491 | 6 | 4.9426 | 0.1417 | -1.2476 | 1.2579 | 0.5923 | 1.0476 | 0.0664 | -0.2307 | -0.0888 | 0.146 | -0.1089 | 0.0456 | 0.0383 | -0.0151 | 0.0511 | 0.1002 | -0.0261 | 0.0067 | 0.0872 | -0.0091 | 0.0543 | 2.4716 | -6.3696 | 16.0369 | 7 | 3.7281 | 1.0382 | -1.4058 | 2.1637 | -0.9354 | 2.6507 | 0.0641 | -0.391 | -0.1492 | 0.185 | -0.0684 | 0.1261 | 0.0306 | -0.0328 | 0.0194 | 0.0635 | -0.0194 | 0.003 | 0.0875 | 0.0126 | 0.0588 | -5.8279 | -14.7259 | 16.7315 | 8 | 3.7923 | -2.0433 | -0.0945 | 7.7577 | -0.7637 | 3.1593 | 0.156 | 0.4399 | 0.3146 | -0.4072 | -0.0928 | -0.0072 | -0.2877 | -0.2399 | -0.0591 | 0.0838 | 0.0104 | 0.0105 | 0.1259 | 0.0187 | 0.0738 | -0.6668 | -13.9077 | -0.9282 | 9 | 7.002 | 3.8563 | 4.7414 | 2.3539 | 2.93 | 3.6526 | -0.1146 | 0.3309 | -0.1242 | -0.2384 | 0.1841 | -0.0257 | -0.0422 | 0.2371 | -0.0799 | 0.0928 | -0.0068 | -0.013 | 0.0801 | -0.0038 | 0.0771 | -3.4097 | -27.6203 | -3.9007 | 10 | 6.5008 | -3.8041 | -2.4612 | 9.1887 | 1.8805 | 0.9612 | -0.1242 | -1.4905 | -0.0566 | 1.0033 | 0.1738 | -0.5938 | 0.1359 | 0.8732 | 0.0072 | 0.1452 | -0.0271 | -0.0007 | 0.368 | 0.03 | 0.1428 | 9.6869 | -25.4904 | 3.7468 | 11 | 0.099 | 0.4132 | 0.0542 | 3.2654 | 0.2838 | 2.0356 | -0.0078 | 0.083 | -0.0853 | 0.0188 | 0.0756 | 0.1669 | 0.2092 | -0.052 | -0.0642 | 0.0783 | 0.0067 | -0.0029 | 0.0676 | 0.0142 | 0.078 | -5.2358 | -26.8212 | 7.9304 |
|
---|
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 B AND (RESSEQ 131:149)B131 - 149 | 2 | X-RAY DIFFRACTION | 2 | CHAIN B AND (RESSEQ 150:165)B150 - 165 | 3 | X-RAY DIFFRACTION | 3 | CHAIN B AND (RESSEQ 166:176)B166 - 176 | 4 | X-RAY DIFFRACTION | 4 | CHAIN B AND (RESSEQ 177:183)B177 - 183 | 5 | X-RAY DIFFRACTION | 5 | CHAIN B AND (RESSEQ 184:195)B184 - 195 | 6 | X-RAY DIFFRACTION | 6 | CHAIN B AND (RESSEQ 196:213)B196 - 213 | 7 | X-RAY DIFFRACTION | 7 | CHAIN B AND (RESSEQ 214:233)B214 - 233 | 8 | X-RAY DIFFRACTION | 8 | CHAIN D AND (RESSEQ 136:145)D136 - 145 | 9 | X-RAY DIFFRACTION | 9 | CHAIN D AND (RESSEQ 146:162)D146 - 162 | 10 | X-RAY DIFFRACTION | 10 | CHAIN D AND (RESSEQ 163:168)D163 - 168 | 11 | X-RAY DIFFRACTION | 11 | CHAIN D AND (RESSEQ 169:195)D169 - 195 | | | | | | | | | | | | | | | | | | | | | | |
|
---|