ソフトウェア | 名称 | バージョン | 分類 |
---|
PHENIX | 1.19_4092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: 7SOO 解像度: 1.63→36.34 Å / SU ML: 0.2232 / 交差検証法: FREE R-VALUE / σ(F): 1.38 / 位相誤差: 25.1633 立体化学のターゲット値: GeoStd + Monomer Library + CDL v1.2
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.2422 | 685 | 5.44 % |
---|
Rwork | 0.2086 | 11916 | - |
---|
obs | 0.2105 | 12601 | 97.25 % |
---|
|
---|
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 |
---|
原子変位パラメータ | Biso mean: 32.9 Å2 |
---|
精密化ステップ | サイクル: LAST / 解像度: 1.63→36.34 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 714 | 77 | 15 | 33 | 839 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.0069 | 838 | X-RAY DIFFRACTION | f_angle_d0.9821 | 1159 | X-RAY DIFFRACTION | f_chiral_restr0.0616 | 134 | X-RAY DIFFRACTION | f_plane_restr0.0106 | 134 | X-RAY DIFFRACTION | f_dihedral_angle_d9.9827 | 144 | | | | | |
|
---|
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 (%) |
---|
1.63-1.76 | 0.3167 | 151 | 0.2653 | 2330 | X-RAY DIFFRACTION | 98.34 | 1.76-1.93 | 0.246 | 139 | 0.216 | 2415 | X-RAY DIFFRACTION | 99.88 | 1.93-2.21 | 0.2801 | 133 | 0.1959 | 2405 | X-RAY DIFFRACTION | 99.3 | 2.21-2.79 | 0.2604 | 132 | 0.2219 | 2410 | X-RAY DIFFRACTION | 97.77 | 2.79-36.34 | 0.2175 | 130 | 0.2004 | 2356 | X-RAY DIFFRACTION | 91.36 |
|
---|
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 | 2.41006364434 | -0.685775165917 | 1.09096499527 | 5.32227447555 | -2.41089035345 | 4.9376534532 | 0.0996518574045 | -0.0374784825889 | -0.236919575862 | 0.592975659709 | -0.0270861370467 | 0.191099393396 | -0.370634118084 | 0.154829992855 | 0.0209519143245 | 0.23068987823 | -0.0473400225354 | -0.00572670643218 | 0.317744891091 | -0.00709574160589 | 0.234221207895 | 7.16482776769 | 17.3953639125 | 32.987084392 | 2 | 2.06625282916 | 0.65599889002 | -1.28803609295 | 1.91701042451 | -1.42673564833 | 1.99649418588 | 0.0728005872711 | -0.0918042467794 | 0.277068351501 | 0.966854917847 | -0.451165163622 | -0.277547472023 | -0.823548109569 | 0.245883777316 | 0.328801516963 | 0.352169838773 | -0.0575430831942 | -0.0757512243753 | 0.251057855042 | 0.0407103130576 | 0.304399551149 | 7.04732226807 | 29.3930289799 | 23.5849824171 | 3 | 1.75223482367 | 0.6310886296 | -0.810221573814 | 2.84993304568 | -0.778565409558 | 2.22452808418 | 0.136643405272 | 0.119021292634 | 0.181218595062 | -0.104394410949 | -0.0919809152651 | 0.27762765332 | -0.205070586136 | 0.0424216400923 | -0.0144497333342 | 0.19412719724 | -0.0165408457718 | -0.00148307424939 | 0.216987166718 | 0.0342470038801 | 0.234806521627 | 1.40820285624 | 24.1846515197 | 17.3042812261 | 4 | 1.39534111988 | 0.0120003608879 | -0.271745026662 | 2.09747380675 | -1.87745254231 | 1.85857954485 | 0.028201849716 | 0.134069464462 | -0.141834720649 | -0.126484466895 | 0.0115711753418 | 0.0828606219764 | 0.0801300046775 | 0.115989472186 | 0.000307499540817 | 0.236137637421 | 0.00817941944877 | -0.00431740669215 | 0.375357829049 | 0.0117083189045 | 0.277269627974 | 7.99592901317 | 11.8566506585 | 24.6576268248 | 5 | 7.33844011591 | -0.449011104738 | 0.464042477367 | 5.20016484661 | -0.0335325660055 | 7.35664487467 | 0.156540738346 | -0.379913289206 | -0.0250264687317 | 0.0290504630752 | 0.167689316141 | 0.416205447069 | 0.161049121632 | 0.258770102492 | -0.283997062074 | 0.184421798738 | -0.0189921529905 | -0.0063497200723 | 0.232115499614 | 0.0221484835408 | 0.269656217267 | -1.61074656855 | 14.1788551416 | 30.6682803818 | 6 | 7.91517824911 | 3.59399175661 | 4.18189477614 | 3.97392022381 | 1.97869275918 | 5.17953077192 | 0.735022975832 | -1.258164506 | 0.381524543442 | 0.744262778899 | -0.349880444215 | 0.415961638886 | -0.195822891992 | -0.676475033284 | -0.323133548787 | 0.381106442624 | -0.0315727314583 | 0.0848399123384 | 0.337660529411 | -0.0140910391303 | 0.326283176333 | -3.51314190336 | 24.4608602689 | 30.375575259 | 7 | 2.6596171089 | 0.239478501603 | -0.671189424854 | 3.94574355708 | -0.686044969588 | 2.51672544017 | 0.128629745511 | -0.229174110258 | 0.376248447945 | 0.121289511153 | 0.0384441806935 | 0.732978895873 | -0.136500512581 | -0.344913327524 | -0.196069039751 | 0.227146957241 | 0.00366306817387 | 0.030394644011 | 0.223369093719 | 0.0319002438483 | 0.326018490048 | -5.72135431497 | 22.3454562642 | 23.7500852993 | 8 | 5.82572747459 | -0.214142148509 | -0.165765446062 | 6.21104574555 | -2.73381725936 | 1.41763996006 | 0.484583836051 | -0.255242815461 | 0.458100030844 | 0.995372584916 | 0.212345841351 | -0.414363169494 | -0.019232541491 | -0.148318333299 | -0.726167047321 | 0.53281882731 | 0.0379315919708 | 0.080120814136 | 0.230233028765 | -0.010051207755 | 0.322964476997 | -2.53910368677 | 33.1467735153 | 24.9834479497 | 9 | 6.27730299445 | -0.137418647878 | -0.169050609794 | 4.32868531516 | -1.94518340796 | 4.96567151769 | 0.431446872985 | 0.141946454601 | -0.240380207384 | -0.128373409398 | -0.0936924946075 | 0.464382376881 | 0.339331602771 | -0.116277645733 | -0.461839208875 | 0.336780779926 | 0.0188198585313 | -0.0235862951967 | 0.19095100523 | 0.0292893887232 | 0.295644213631 | 1.03004024473 | 30.9609210175 | 13.2985152093 | 10 | 2.98957716431 | -2.04082552822 | 1.55935906002 | 3.1360375906 | 0.168622040108 | 2.97684321735 | -0.193912945503 | 0.731343122013 | -0.312860872033 | -0.755005119314 | -0.345987795808 | -0.747220293115 | -0.590861744351 | 1.9583788365 | 0.163196239015 | 0.356011393464 | -0.0206682361617 | 0.0365769364029 | 0.649133964847 | 0.11204487671 | 0.465866782348 | 13.0926634316 | 20.3112073153 | 18.1751464811 |
|
---|
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 322 through 337 )AA322 - 337 | 1 - 16 | 2 | 2 | chain 'A' and (resid 338 through 343 )AA338 - 343 | 17 - 22 | 3 | 3 | chain 'A' and (resid 344 through 366 )AA344 - 366 | 23 - 45 | 4 | 4 | chain 'A' and (resid 367 through 376 )AA367 - 376 | 46 - 55 | 5 | 5 | chain 'A' and (resid 377 through 385 )AA377 - 385 | 56 - 64 | 6 | 6 | chain 'A' and (resid 386 through 393 )AA386 - 393 | 65 - 72 | 7 | 7 | chain 'A' and (resid 394 through 399 )AA394 - 399 | 73 - 78 | 8 | 8 | chain 'A' and (resid 400 through 405 )AA400 - 405 | 79 - 84 | 9 | 9 | chain 'A' and (resid 406 through 410 )AA406 - 410 | 85 - 89 | 10 | 10 | chain 'B' and (resid -4 through -1 ) | BB-4 - -1 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|