ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.18.2_3874精密化 | XDS | | データ削減 | SCALA | | データスケーリング | PHENIX | Autosol位相決定 | | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2.35→39.56 Å / SU ML: 0.2177 / 交差検証法: FREE R-VALUE / σ(F): 1.4 / 位相誤差: 19.677 立体化学のターゲット値: GeoStd + Monomer Library + CDL v1.2
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2237 | 1576 | 5.14 % |
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Rwork | 0.1715 | 29082 | - |
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obs | 0.1742 | 30658 | 99.75 % |
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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 |
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原子変位パラメータ | Biso mean: 36.07 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.35→39.56 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4820 | 0 | 10 | 251 | 5081 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_bond_d0.0145 | 4956 | X-RAY DIFFRACTION | f_angle_d1.5314 | 6705 | X-RAY DIFFRACTION | f_chiral_restr0.0724 | 728 | X-RAY DIFFRACTION | f_plane_restr0.0122 | 845 | X-RAY DIFFRACTION | f_dihedral_angle_d14.719 | 772 | | | | | |
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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 (%) |
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2.35-2.43 | 0.2677 | 129 | 0.1873 | 2558 | X-RAY DIFFRACTION | 98.17 | 2.43-2.51 | 0.2457 | 151 | 0.1766 | 2565 | X-RAY DIFFRACTION | 99.63 | 2.51-2.61 | 0.2598 | 135 | 0.1725 | 2630 | X-RAY DIFFRACTION | 99.78 | 2.61-2.73 | 0.269 | 137 | 0.177 | 2634 | X-RAY DIFFRACTION | 99.96 | 2.73-2.88 | 0.2347 | 141 | 0.1788 | 2602 | X-RAY DIFFRACTION | 99.96 | 2.88-3.06 | 0.2094 | 123 | 0.1852 | 2628 | X-RAY DIFFRACTION | 99.96 | 3.06-3.29 | 0.2647 | 166 | 0.1774 | 2636 | X-RAY DIFFRACTION | 100 | 3.29-3.62 | 0.2151 | 123 | 0.164 | 2663 | X-RAY DIFFRACTION | 99.93 | 3.62-4.15 | 0.168 | 143 | 0.1495 | 2663 | X-RAY DIFFRACTION | 100 | 4.15-5.22 | 0.1872 | 174 | 0.149 | 2673 | X-RAY DIFFRACTION | 99.96 | 5.22-39.56 | 0.2472 | 154 | 0.1979 | 2830 | X-RAY DIFFRACTION | 99.8 |
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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) |
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1 | 1.11459550499 | -0.273375947741 | -0.310910885776 | 1.19766972069 | -0.54347575939 | 0.777585523002 | 0.086957639846 | -0.101969006349 | 0.418115329201 | -0.394463541114 | -0.0756455839327 | 0.0710495360452 | -0.610911737204 | -0.0195767315562 | 0.0888210051336 | 0.295898884685 | 0.00976971412026 | 0.0202130818686 | 0.206770806421 | -0.0579302772318 | 0.342886848189 | 102.260503416 | 131.724574381 | 177.66988451 | 2 | 2.25095634172 | 0.557001159323 | 0.207619545486 | 3.03718243302 | 0.122040874322 | 2.6476013963 | -0.0476457935662 | -0.164681529469 | -0.134420070569 | 0.192954299291 | 0.0843213996689 | -0.343375882415 | 0.264047060982 | 0.40471814338 | -0.0139362274073 | 0.156620729013 | 0.0695389628173 | -0.0048955864174 | 0.262801357713 | -0.0172949984958 | 0.14509198308 | 106.484864397 | 113.837988057 | 184.271266492 | 3 | 1.00686467591 | -0.528880748211 | -0.0554609786975 | 0.974634008934 | 0.38621236592 | 1.51024558954 | 0.0730397771697 | 0.0504942627063 | -0.0184713341693 | -0.113375094032 | -0.0673882955274 | 0.0925635871903 | 0.124011611891 | -0.25776908269 | 0.0355664589489 | 0.237673736057 | 0.0170550325789 | 0.0187798884637 | 0.242038075562 | 0.00124909673242 | 0.260064782588 | 86.7534893334 | 113.51679123 | 175.258031476 | 4 | 2.41273157134 | 2.91761710972 | 1.26282879461 | 4.6851566541 | 2.674012851 | 1.86115128109 | -0.377919100389 | 0.166515886792 | 0.648830800242 | -0.726268995762 | 0.024574332478 | 0.555592500486 | -0.731593773066 | -0.397473150581 | 0.343476312892 | 0.357478163958 | 0.0438554679331 | -0.01045009841 | 0.331617218989 | -0.00175033020985 | 0.44154014513 | 85.0396903238 | 132.705442458 | 183.439471044 | 5 | 2.51200611817 | 0.633901747887 | 0.634555076801 | 2.65571664738 | 0.15995237965 | 1.67715057616 | -0.0482636433661 | -0.374344085677 | -0.0129096948979 | 0.112901987038 | -0.01186983342 | -0.0399170075277 | 0.13987875023 | -0.237399586697 | 0.0686693665432 | 0.191181138424 | -0.0120391032224 | 0.0382470505497 | 0.267648309324 | -0.0278432320209 | 0.141543312863 | 88.3994325819 | 117.280360418 | 190.871285455 | 6 | 1.553844028 | -0.845230533921 | 0.303121984734 | 2.61214492283 | 1.04690976052 | 2.90546709398 | 0.0501802787488 | 0.145666822972 | -0.202356054422 | 0.0313654808808 | -0.211101860039 | 0.359867268607 | 0.299330731037 | -0.497443430251 | 0.0680970702667 | 0.136362122214 | -0.0500778182294 | 0.0285502583709 | 0.210905691277 | -0.0529509446197 | 0.186845691614 | 90.7653406279 | 97.3010927465 | 152.700223612 | 7 | 1.68369423793 | 1.04487670069 | -0.588926404076 | 2.24540388827 | 0.698709652749 | 2.34737687383 | 0.0227924350137 | 0.0467850717865 | 0.112021917917 | 0.0518712133682 | 0.133203179854 | -0.159922043442 | -0.0383919227274 | 0.169898390141 | -0.152152624779 | 0.200078714025 | 0.0712416661263 | 0.0253015277903 | 0.212570303678 | -0.0434325147933 | 0.255951665176 | 108.246170999 | 105.165927428 | 161.816757637 | 8 | 1.33602680786 | -0.0682961587225 | 0.511042495969 | 1.77419869658 | 0.839635895722 | 3.48053019428 | 0.00389362134425 | 0.168669201965 | -0.179081424796 | 0.079452939563 | 0.138664721139 | -0.245481659002 | 0.196956100055 | 0.377644276577 | -0.168339179541 | 0.216796293504 | 0.0675363872479 | 0.0154190270674 | 0.239112902065 | -0.0669656798783 | 0.274554748002 | 108.946380303 | 91.2240075981 | 148.898249689 |
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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 |
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1 | 1 | chain 'B' and (resid 1 through 34 )BA1 - 34 | 1 - 34 | 2 | 2 | chain 'B' and (resid 35 through 140 )BA35 - 140 | 35 - 140 | 3 | 3 | chain 'B' and (resid 141 through 256 )BA141 - 256 | 141 - 219 | 4 | 4 | chain 'B' and (resid 257 through 283 )BA257 - 283 | 220 - 237 | 5 | 5 | chain 'B' and (resid 284 through 347 )BA284 - 347 | 238 - 301 | 6 | 6 | chain 'A' and (resid 7 through 128 )AB7 - 128 | 1 - 124 | 7 | 7 | chain 'A' and (resid 129 through 236 )AB129 - 236 | 125 - 199 | 8 | 8 | chain 'A' and (resid 237 through 347 )AB237 - 347 | 200 - 301 | | | | | | | | | | | | | | | | | | | | | | | | |
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