ソフトウェア | 名称 | バージョン | 分類 |
---|
XSCALE | | データスケーリング | PHENIX | 1.14_3260精密化 | PDB_EXTRACT | 3.25 | データ抽出 | XDS | | データ削減 | PHASER | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 分子置換 / 解像度: 1.58→46.573 Å / SU ML: 0.18 / 交差検証法: THROUGHOUT / σ(F): 1.35 / 位相誤差: 19.03
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.191 | 2750 | 4.95 % |
---|
Rwork | 0.1639 | - | - |
---|
obs | 0.1652 | 55506 | 98.55 % |
---|
|
---|
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: 87.62 Å2 / Biso mean: 23.0535 Å2 / Biso min: 8.95 Å2 |
---|
精密化ステップ | サイクル: final / 解像度: 1.58→46.573 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 3306 | 0 | 0 | 541 | 3847 |
---|
Biso mean | - | - | - | 34.51 | - |
---|
残基数 | - | - | - | - | 445 |
---|
|
---|
LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | % reflection obs (%) |
---|
1.58-1.6073 | 0.2845 | 120 | 0.2748 | 2288 | 86 | 1.6073-1.6365 | 0.2681 | 149 | 0.2611 | 2424 | 92 | 1.6365-1.668 | 0.2787 | 128 | 0.2538 | 2575 | 96 | 1.668-1.702 | 0.2544 | 148 | 0.2335 | 2654 | 100 | 1.702-1.739 | 0.2264 | 147 | 0.2215 | 2667 | 100 | 1.739-1.7795 | 0.2177 | 128 | 0.2025 | 2666 | 100 | 1.7795-1.824 | 0.2505 | 122 | 0.1919 | 2672 | 100 | 1.824-1.8733 | 0.1927 | 140 | 0.1761 | 2652 | 100 | 1.8733-1.9284 | 0.2043 | 146 | 0.1722 | 2677 | 100 | 1.9284-1.9907 | 0.1716 | 129 | 0.1629 | 2687 | 100 | 1.9907-2.0618 | 0.1999 | 136 | 0.16 | 2652 | 100 | 2.0618-2.1444 | 0.1679 | 149 | 0.1549 | 2634 | 100 | 2.1444-2.242 | 0.1973 | 163 | 0.1472 | 2647 | 100 | 2.242-2.3602 | 0.1997 | 141 | 0.1617 | 2679 | 100 | 2.3602-2.508 | 0.197 | 132 | 0.1613 | 2698 | 100 | 2.508-2.7017 | 0.2035 | 137 | 0.1734 | 2662 | 100 | 2.7017-2.9735 | 0.2033 | 120 | 0.154 | 2710 | 100 | 2.9735-3.4037 | 0.1736 | 157 | 0.1479 | 2667 | 100 | 3.4037-4.2878 | 0.1481 | 143 | 0.1331 | 2672 | 99 | 4.2878-46.5 | 0.1768 | 115 | 0.1551 | 2773 | 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 | 3.3828 | -0.828 | -0.9526 | 2.8778 | 0.5438 | 3.0113 | 0.1315 | -0.239 | 0.3866 | 0.1444 | -0.0108 | -0.3372 | -0.1813 | 0.2678 | -0.0878 | 0.1876 | -0.0288 | 0.0239 | 0.1686 | -0.0171 | 0.2193 | 78.3072 | -1.0321 | -22.4535 | 2 | 1.8161 | 0.0911 | -0.6444 | 1.824 | 0.2265 | 2.0494 | 0.0299 | 0.0566 | 0.0347 | -0.054 | 0.0053 | -0.0615 | -0.1012 | -0.035 | -0.0238 | 0.0862 | 0.0135 | -0.0009 | 0.0944 | 0.0115 | 0.0837 | 73.6327 | -8.056 | -27.7583 | 3 | 1.0752 | 0.3075 | -1.487 | 1.698 | -0.8632 | 2.1477 | 0.0065 | 0.0813 | -0.0769 | 0.0315 | -0.0416 | -0.126 | -0.0448 | -0.0454 | 0.0591 | 0.133 | -0.0124 | -0.0286 | 0.1375 | 0.0031 | 0.1289 | 48.3487 | -9.0183 | 2.7004 | 4 | 1.5911 | -0.0347 | -1.243 | 1.9554 | -0.2606 | 2.2619 | -0.0192 | -0.0054 | 0.0683 | -0.0908 | 0.0253 | -0.149 | 0.0358 | 0.0664 | 0.0138 | 0.1048 | -0.0072 | -0.0092 | 0.1125 | 0.0036 | 0.1107 | 54.1025 | -5.6361 | 6.0572 | 5 | 8.0241 | 4.7723 | -3.912 | 3.4509 | -3.0794 | 4.5556 | -0.0533 | -0.0523 | 0.6072 | -0.2707 | 0.0954 | 0.2258 | 0.0832 | -0.0473 | -0.068 | 0.1572 | 0.0039 | 0.0015 | 0.1211 | 0.0022 | 0.1741 | 48.9217 | 0.9457 | 7.4663 | 6 | 1.9188 | -0.1281 | -0.0073 | 2.3721 | -1.3495 | 3.9773 | -0.101 | -0.1279 | -0.1583 | -0.0294 | 0.1967 | 0.2515 | 0.1432 | -0.573 | -0.1276 | 0.1452 | -0.0152 | 0.0234 | 0.1662 | -0.0062 | 0.2169 | 64.0266 | -29.4175 | -16.8351 | 7 | 1.1293 | -0.2799 | -0.2763 | 1.3356 | -0.4568 | 1.2073 | -0.0429 | 0.1051 | -0.1736 | -0.1472 | -0.0188 | 0.0292 | 0.1287 | 0.0246 | 0.0557 | 0.1334 | 0.0022 | 0.004 | 0.1194 | -0.0099 | 0.1385 | 71.1531 | -27.4454 | -25.4839 | 8 | 4.3757 | 0.0254 | 1.9342 | 1.6465 | 0.144 | 2.9923 | -0.0419 | 0.132 | -0.476 | -0.221 | 0.0155 | 0.0187 | 0.2053 | -0.0885 | -0.0088 | 0.2219 | -0.0031 | 0.0401 | 0.1536 | -0.0262 | 0.2259 | 69.1807 | -34.8078 | -24.3174 | 9 | 0.8518 | -0.5439 | -0.2075 | 1.1497 | -0.4315 | 1.5229 | 0.0371 | 0.1038 | -0.1106 | -0.1756 | -0.074 | -0.0159 | 0.0801 | 0.0788 | 0.0747 | 0.1281 | 0.0047 | -0.0132 | 0.1325 | -0.0098 | 0.1262 | 73.756 | -21.8207 | -29.5316 | 10 | 1.8838 | 0.3763 | -1.5985 | 0.5555 | 0.4742 | 2.6539 | -0.2206 | -0.1553 | -0.253 | 0.0501 | -0.0612 | -0.1448 | 0.124 | 0.0651 | 0.1052 | 0.097 | 0.0235 | 0.0108 | 0.1255 | 0.0287 | 0.1593 | 62.5817 | -27.0898 | -6.8128 | 11 | 1.6478 | 0.8707 | 0.0118 | 1.0713 | -0.9266 | 1.4195 | -0.1816 | -0.2481 | 0.3291 | 0.3594 | 0.2339 | 0.3766 | -0.5378 | -0.2487 | -0.0631 | 0.2631 | 0.0822 | -0.0235 | 0.1743 | -0.0333 | 0.2037 | 40.8313 | -9.7741 | 0.4454 | 12 | 1.4652 | -1.4297 | -0.1578 | 1.6602 | 0.0617 | 0.7167 | -0.007 | 0.1075 | 0.1603 | -0.0779 | -0.0505 | 0.0233 | -0.0545 | -0.0391 | 0.005 | 0.119 | 0.0071 | -0.0248 | 0.1334 | 0.0118 | 0.1213 | 50.0672 | -18.3091 | -5.504 | 13 | 1.4687 | -0.8864 | -0.6035 | 3.3182 | 0.4632 | 0.2492 | -0.1876 | -0.039 | 0.2604 | 0.0991 | 0.1205 | -0.2603 | -0.272 | -0.0282 | 0.071 | 0.1304 | -0.0053 | -0.0029 | 0.1577 | -0.0062 | 0.1523 | 54.2111 | -14.4272 | -4.5061 | 14 | 2.9977 | -1.9508 | 0.597 | 2.4108 | -0.441 | 0.8318 | 0.0307 | 0.0854 | -0.1086 | -0.1538 | -0.045 | 0.1876 | -0.0198 | -0.0907 | 0.0124 | 0.1192 | 0.0096 | -0.0264 | 0.1621 | -0.0158 | 0.1065 | 44.3795 | -16.0163 | -7.5161 | 15 | 3.0027 | -0.2243 | 2.3424 | 3.8944 | -1.6046 | 2.3503 | -0.0199 | -0.174 | -0.0841 | 0.2568 | -0.0919 | 0.5709 | 0.0383 | -0.2994 | 0.1097 | 0.0985 | -0.0314 | 0.0259 | 0.1364 | -0.0327 | 0.1818 | 40.4827 | -21.5476 | -3.7502 |
|
---|
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 'L' and (resid 1 through 24 )L1 - 24 | 2 | X-RAY DIFFRACTION | 2 | chain 'L' and (resid 25 through 110 )L25 - 110 | 3 | X-RAY DIFFRACTION | 3 | chain 'L' and (resid 111 through 133 )L111 - 133 | 4 | X-RAY DIFFRACTION | 4 | chain 'L' and (resid 134 through 201 )L134 - 201 | 5 | X-RAY DIFFRACTION | 5 | chain 'L' and (resid 202 through 213 )L202 - 213 | 6 | X-RAY DIFFRACTION | 6 | chain 'H' and (resid 1 through 17 )H1 - 17 | 7 | X-RAY DIFFRACTION | 7 | chain 'H' and (resid 18 through 64 )H18 - 64 | 8 | X-RAY DIFFRACTION | 8 | chain 'H' and (resid 65 through 83 )H65 - 83 | 9 | X-RAY DIFFRACTION | 9 | chain 'H' and (resid 84 through 120 )H84 - 120 | 10 | X-RAY DIFFRACTION | 10 | chain 'H' and (resid 121 through 136 )H121 - 136 | 11 | X-RAY DIFFRACTION | 11 | chain 'H' and (resid 137 through 151 )H137 - 151 | 12 | X-RAY DIFFRACTION | 12 | chain 'H' and (resid 152 through 174 )H152 - 174 | 13 | X-RAY DIFFRACTION | 13 | chain 'H' and (resid 175 through 192 )H | | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|