ソフトウェア | 名称 | バージョン | 分類 |
---|
SBC-Collect | | データ収集 | SHELXD | | 位相決定 | MLPHARE | | 位相決定 | 直接法 | | モデル構築 | ARP | | モデル構築 | WARP | | モデル構築 | HKL-3000 | | 位相決定 | PHENIX | (phenix.refine: 1.8.2_1309)精密化 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | 直接法 | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 2.02→34.72 Å / SU ML: 0.2 / σ(F): 1.35 / 位相誤差: 26.82 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.2268 | 1060 | 5.13 % | random |
---|
Rwork | 0.1804 | - | - | - |
---|
all | 0.1827 | 20669 | - | - |
---|
obs | 0.1827 | 20669 | 96.96 % | - |
---|
|
---|
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 |
---|
精密化ステップ | サイクル: LAST / 解像度: 2.02→34.72 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 2012 | 0 | 0 | 80 | 2092 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.007 | 2040 | X-RAY DIFFRACTION | f_angle_d0.991 | 2745 | X-RAY DIFFRACTION | f_dihedral_angle_d13.215 | 784 | X-RAY DIFFRACTION | f_chiral_restr0.067 | 312 | X-RAY DIFFRACTION | f_plane_restr0.005 | 355 | | | | | |
|
---|
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 (%) |
---|
2.0198-2.1117 | 0.3302 | 124 | 0.2742 | 2119 | X-RAY DIFFRACTION | 85 | 2.1117-2.2231 | 0.2789 | 129 | 0.2401 | 2368 | X-RAY DIFFRACTION | 95 | 2.2231-2.3623 | 0.2944 | 138 | 0.222 | 2470 | X-RAY DIFFRACTION | 98 | 2.3623-2.5447 | 0.2728 | 126 | 0.2115 | 2501 | X-RAY DIFFRACTION | 99 | 2.5447-2.8006 | 0.2342 | 138 | 0.201 | 2507 | X-RAY DIFFRACTION | 100 | 2.8006-3.2056 | 0.2603 | 139 | 0.1995 | 2531 | X-RAY DIFFRACTION | 100 | 3.2056-4.0378 | 0.1981 | 128 | 0.1599 | 2544 | X-RAY DIFFRACTION | 100 | 4.0378-34.7254 | 0.1827 | 138 | 0.1462 | 2569 | 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 | 5.7893 | -0.5546 | -0.8349 | 3.0153 | -1.0889 | 2.036 | -0.125 | -0.1666 | 0.3973 | 0.0329 | 0.1551 | -0.3554 | -0.1142 | 0.0408 | 0.0604 | 0.2622 | 0.0006 | -0.0086 | 0.1927 | -0.009 | 0.2802 | 40.4075 | 22.6226 | 30.6126 | 2 | 8.0847 | 1.0099 | 1.6788 | 4.3348 | 0.5285 | 4.1701 | -0.1928 | 0.9601 | -0.6951 | -0.3713 | 0.2877 | -1.1482 | 0.0822 | 0.4768 | 0.0164 | 0.3829 | 0.006 | 0.1231 | 0.4246 | -0.0215 | 0.5617 | 47.3886 | 12.5716 | 23.8661 | 3 | 6.3647 | 0.1286 | 0.1033 | 2.7136 | 0.4221 | 2.9723 | -0.1727 | -0.377 | -0.8028 | 0.3646 | -0.006 | -0.3154 | 0.4575 | -0.0761 | 0.1957 | 0.4026 | -0.0053 | 0.006 | 0.2138 | 0.0835 | 0.2879 | 36.7596 | 11.1799 | 35.7567 | 4 | 4.1181 | 0.8112 | 1.9354 | 2.6552 | 0.1151 | 1.7455 | -0.2737 | -1.0015 | 0.5826 | 0.6857 | -0.1835 | 0.5241 | -0.2696 | -0.2459 | 0.4427 | 0.4604 | 0.0547 | 0.0211 | 0.6018 | -0.2542 | 0.2525 | 23.8921 | 26.8774 | 42.0652 | 5 | 6.7131 | -4.6705 | -3.4423 | 7.5186 | 3.6187 | 5.1396 | -0.2378 | -0.3852 | 0.189 | 0.2334 | -0.2161 | 1.0255 | -0.076 | -0.6392 | 0.3996 | 0.2566 | -0 | 0.0114 | 0.3577 | -0.1418 | 0.5701 | 9.1541 | 12.5953 | 25.0509 | 6 | 4.2983 | -0.1113 | 1.2563 | 5.6965 | 1.8484 | 3.4686 | 0.1335 | -1.082 | 0.1844 | 0.4499 | -0.2417 | 0.8097 | -0.0936 | -0.2273 | 0.0889 | 0.2731 | -0.02 | 0.0665 | 0.5324 | -0.0622 | 0.5115 | 11.8944 | 11.3545 | 33.1774 | 7 | 2.3267 | -0.2081 | 1.6576 | 3.3231 | 0.932 | 3.5732 | 0.1964 | -0.2319 | -0.9256 | -0.2159 | -0.0577 | 0.4701 | 0.1901 | -0.1494 | 0.0903 | 0.2793 | -0.0165 | -0.0412 | 0.3153 | -0.0856 | 0.5675 | 6.7998 | 3.402 | 22.4259 | 8 | 5.6143 | 1.4455 | 0.4743 | 3.2449 | 0.059 | 3.8186 | 0.0949 | 0.4633 | 0.2185 | -0.4843 | -0.1487 | 0.6247 | -0.2448 | -0.0166 | 0.0274 | 0.3524 | 0.0354 | -0.1125 | 0.3207 | -0.0562 | 0.4813 | 9.6983 | 15.2178 | 15.3318 | 9 | 1.5608 | 0.4688 | 0.422 | 1.6576 | -0.4097 | 3.406 | -0.2361 | 0.3853 | -0.2925 | -0.2753 | -0.3844 | 1.0175 | -0.4903 | -0.9974 | 0.8207 | 0.3719 | 0.0357 | -0.1481 | 0.5112 | -0.1583 | 0.8184 | 0.3171 | 13.95 | 16.728 | 10 | 6.9745 | 3.334 | 6.0473 | 1.5937 | 2.892 | 5.2341 | -0.2081 | 0.4609 | 0.5271 | -0.0771 | 0.0684 | 0.3728 | 0.0763 | 0.3437 | 0.1663 | 0.3152 | -0.0375 | -0.0317 | 0.3713 | 0.0055 | 0.318 | 21.3766 | 19.8583 | 25.2671 | 11 | 3.692 | 2.436 | 4.4448 | 5.4933 | 1.21 | 6.3326 | -0.1171 | 0.4035 | 1.5963 | -0.7096 | -0.5462 | 1.063 | 0.1317 | 0.1167 | 0.7031 | 0.3317 | 0.0357 | -0.016 | 0.4455 | -0.1427 | 0.5769 | 13.5227 | 25.0895 | 28.9415 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
---|
1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 37 through 79 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 80 through 98 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 99 through 149 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 150 through 170 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 171 through 193 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 194 through 217 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 218 through 229 )8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 230 through 251 )9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 252 through 265 )10 | X-RAY DIFFRACTION | 10 | chain 'A' and (resid 266 through 280 )11 | X-RAY DIFFRACTION | 11 | chain 'A' and (resid 281 through 294 ) | | | | | | | | | | |
|
---|