ソフトウェア | 名称 | バージョン | 分類 |
---|
XDS | | データ削減 | XSCALE | | データスケーリング | PHENIX | 1.18.rc1精密化 | PDB_EXTRACT | 3.25 | データ抽出 | MR-Rosetta | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: top 8 models from HHPred search: 4KDD_A, 1DD5_A, 1IS1_A, 5MLC_9, 1EH1_A, 4GFQ_A, 6ERI_Az, 1GE9_A 解像度: 2.35→38.92 Å / SU ML: 0.3606 / 交差検証法: FREE R-VALUE / σ(F): 1.37 / 位相誤差: 29.9326
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.2346 | 1904 | 9.05 % | 0 |
---|
Rwork | 0.1898 | - | - | - |
---|
obs | 0.194 | 21030 | 99.7 % | - |
---|
|
---|
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 mean: 77.92 Å2 |
---|
精密化ステップ | サイクル: LAST / 解像度: 2.35→38.92 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 2757 | 0 | 4 | 47 | 2808 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.0057 | 2786 | X-RAY DIFFRACTION | f_angle_d0.6586 | 3764 | X-RAY DIFFRACTION | f_chiral_restr0.043 | 474 | X-RAY DIFFRACTION | f_plane_restr0.0032 | 478 | X-RAY DIFFRACTION | f_dihedral_angle_d18.474 | 1038 | | | | | |
|
---|
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 (%) |
---|
2.35-2.41 | 0.4053 | 123 | 0.3065 | 1351 | X-RAY DIFFRACTION | 99.8 | 2.41-2.47 | 0.3395 | 127 | 0.2964 | 1385 | X-RAY DIFFRACTION | 99.8 | 2.47-2.55 | 0.358 | 116 | 0.2664 | 1374 | X-RAY DIFFRACTION | 99.73 | 2.55-2.63 | 0.2637 | 134 | 0.2321 | 1356 | X-RAY DIFFRACTION | 99.6 | 2.63-2.72 | 0.2933 | 116 | 0.2184 | 1387 | X-RAY DIFFRACTION | 99.73 | 2.72-2.83 | 0.2955 | 144 | 0.227 | 1349 | X-RAY DIFFRACTION | 99.8 | 2.83-2.96 | 0.2723 | 149 | 0.2404 | 1343 | X-RAY DIFFRACTION | 99.67 | 2.96-3.12 | 0.2921 | 143 | 0.2342 | 1369 | X-RAY DIFFRACTION | 99.93 | 3.12-3.31 | 0.2572 | 139 | 0.2219 | 1351 | X-RAY DIFFRACTION | 99.73 | 3.31-3.57 | 0.2415 | 147 | 0.2137 | 1365 | X-RAY DIFFRACTION | 100 | 3.57-3.93 | 0.2442 | 123 | 0.1878 | 1385 | X-RAY DIFFRACTION | 99.93 | 3.93-4.49 | 0.2307 | 150 | 0.1575 | 1357 | X-RAY DIFFRACTION | 100 | 4.49-5.66 | 0.1822 | 152 | 0.157 | 1377 | X-RAY DIFFRACTION | 99.87 | 5.66-38.92 | 0.1968 | 141 | 0.1605 | 1377 | X-RAY DIFFRACTION | 98.25 |
|
---|
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 | 9.57101573339 | 0.34304660598 | 2.3859665555 | 2.99837847627 | 0.37557982705 | 3.48807911953 | 0.932715272087 | 1.86143174704 | -2.3528851209 | 0.261838011675 | -0.108114118349 | -0.543617218309 | 0.558899131926 | 1.3039420619 | -0.595778750764 | 0.767127999547 | 0.105711679182 | 0.00799735618079 | 0.928487962444 | -0.251138924326 | 0.799737585982 | 36.512719757 | 94.7265759168 | 10.2066664772 | 2 | 3.04385919159 | 3.01295973685 | 0.404014945526 | 3.16363858691 | 1.77916235949 | 8.11042152464 | 0.50942237423 | 0.142867278171 | 0.0485653821675 | 0.520562833572 | -0.455899436858 | -1.42582221098 | -1.4290017774 | 0.90915759581 | 0.0399794081716 | 0.84630459432 | -0.107412960365 | -0.175122367864 | 0.978955189268 | 0.0993641975818 | 0.59470048222 | 14.3331710075 | 95.9793718137 | 0.0710575995708 | 3 | 4.21648215291 | 0.0452514779147 | 0.99362054377 | 2.2204553085 | 0.807701200772 | 5.13464762365 | 0.0179212116796 | 0.247857533713 | -0.2954199449 | -0.0573629254581 | 0.0432581579848 | -0.272280606672 | 0.345225520239 | 0.363425234758 | -0.172775548197 | 0.604264139589 | 0.0236343224525 | -0.0781575738634 | 0.541247263833 | -0.0490579010317 | 0.46846688702 | 7.77097184493 | 87.6387845838 | -5.79319951134 | 4 | 7.84750066086 | 0.462881797048 | 2.75942746829 | 1.02357770626 | 0.305437205558 | 3.21389698915 | -0.0241240043862 | -0.154963227201 | 0.200383690064 | -0.110342660945 | -0.0247669072974 | -0.301801617252 | 0.0269481458216 | 0.400019211537 | 0.0248756768502 | 0.457905187404 | -0.0522657103887 | 0.0030202024012 | 0.505731872142 | -0.0414504977537 | 0.562041762403 | 31.108517291 | 101.556844365 | 17.406560001 | 5 | 5.99518650607 | -1.64637746058 | 3.05093881948 | 2.66283515095 | -0.463182854179 | 2.97945958361 | -0.340274890937 | 0.692451231458 | 1.18079234812 | -0.332612182388 | -0.331873689115 | -0.905965848735 | -0.118134076452 | 1.02408073527 | 0.49868058028 | 0.594182130561 | -0.137264046354 | 0.144990268385 | 0.929213404179 | 0.23569698416 | 0.760201942192 | 37.4850845142 | 104.474415001 | 10.8300469883 | 6 | 7.33852233195 | -0.417552039615 | 5.1964602587 | 1.53141915626 | -0.317372242291 | 5.33503107456 | 0.164791759326 | 3.21274312988 | 0.0931230877227 | -0.545177181617 | 0.0933889511757 | -0.0937301189251 | 0.850149079524 | 1.16538673287 | -0.404966909496 | 0.71919689289 | 0.0462422345648 | 0.0136609086752 | 0.66242634796 | -0.176032147492 | 0.607243748282 | 29.8850008668 | 86.349090052 | 18.8837540885 | 7 | 6.83805100761 | -2.56328957465 | -1.21116076344 | 6.94833489653 | 4.80001555108 | 7.63086374959 | -0.400769039009 | -0.346785527237 | 0.188774897714 | -0.128109613689 | 0.459569260901 | -0.115211174748 | 0.589229440502 | -0.0447217182869 | -0.0667494717504 | 0.575021949347 | -0.0251178468313 | -0.00786184601436 | 0.48307570356 | 0.0202842387572 | 0.602179994163 | 59.6942341816 | 74.5825622686 | 22.6458094274 | 8 | 7.95731590413 | -0.236935902648 | 4.59694097811 | 1.42747203088 | -0.228228544233 | 5.50671848666 | 0.0600347753897 | -0.372802521967 | 0.26075259773 | -0.138459137522 | 0.206622278121 | -0.259909900106 | 0.434100499419 | -0.108821250021 | -0.280445334439 | 0.467671833373 | -0.022426499044 | 0.00209594576291 | 0.468793444392 | -0.110675112755 | 0.489774541916 | 28.6423882081 | 91.1367115985 | 26.4693471364 |
|
---|
精密化 TLSグループ | Refine-ID: X-RAY DIFFRACTION ID | Refine TLS-ID | Selection details | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
---|
1 | 1 | chain 'A' and (resid 1 through 25 )AA1 - 25 | 1 - 25 | 2 | 2 | chain 'A' and (resid 26 through 40 )AA26 - 40 | 26 - 40 | 3 | 3 | chain 'A' and (resid 41 through 106 )AA41 - 106 | 41 - 108 | 4 | 4 | chain 'A' and (resid 107 through 144 )AA107 - 144 | 109 - 146 | 5 | 5 | chain 'A' and (resid 145 through 185 )AA145 - 185 | 147 - 187 | 6 | 6 | chain 'B' and (resid 0 through 26 )BE0 - 26 | 1 - 29 | 7 | 7 | chain 'B' and (resid 27 through 106 )BE27 - 106 | 30 - 109 | 8 | 8 | chain 'B' and (resid 107 through 184 )BE107 - 184 | 110 - 187 | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|