ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.15.1_3469精密化 | XDS | | データ削減 | XDS | | データスケーリング | PHASER | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 7QSS 解像度: 1.9→37.2 Å / SU ML: 0.2023 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 22.1656 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 | 0.2102 | 1682 | 5 % |
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Rwork | 0.1761 | 31953 | - |
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obs | 0.1778 | 33635 | 99.91 % |
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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: 50.34 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.9→37.2 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2915 | 0 | 23 | 114 | 3052 |
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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_d0.0082 | 3000 | X-RAY DIFFRACTION | f_angle_d0.869 | 4044 | X-RAY DIFFRACTION | f_chiral_restr0.0616 | 460 | X-RAY DIFFRACTION | f_plane_restr0.0054 | 503 | X-RAY DIFFRACTION | f_dihedral_angle_d8.1566 | 2551 | | | | | |
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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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1.9-1.95 | 0.3002 | 136 | 0.2658 | 2586 | X-RAY DIFFRACTION | 99.42 | 1.95-2.02 | 0.2764 | 139 | 0.2258 | 2651 | X-RAY DIFFRACTION | 99.93 | 2.02-2.09 | 0.2578 | 140 | 0.2172 | 2643 | X-RAY DIFFRACTION | 99.96 | 2.09-2.17 | 0.2595 | 139 | 0.204 | 2658 | X-RAY DIFFRACTION | 100 | 2.17-2.27 | 0.2265 | 139 | 0.1897 | 2635 | X-RAY DIFFRACTION | 100 | 2.27-2.39 | 0.2343 | 140 | 0.1803 | 2653 | X-RAY DIFFRACTION | 100 | 2.39-2.54 | 0.2287 | 139 | 0.1862 | 2653 | X-RAY DIFFRACTION | 100 | 2.54-2.74 | 0.2162 | 142 | 0.1871 | 2682 | X-RAY DIFFRACTION | 100 | 2.74-3.01 | 0.2586 | 140 | 0.1853 | 2662 | X-RAY DIFFRACTION | 99.96 | 3.01-3.45 | 0.2252 | 140 | 0.1812 | 2671 | X-RAY DIFFRACTION | 100 | 3.45-4.35 | 0.2107 | 142 | 0.1546 | 2699 | X-RAY DIFFRACTION | 99.89 | 4.35-37.2 | 0.1641 | 146 | 0.1644 | 2760 | X-RAY DIFFRACTION | 99.73 |
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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 | 2.28420029376 | 0.234961350421 | 0.80217744108 | 3.40904887351 | -1.88252588195 | 3.34534415339 | 0.0406695119691 | 0.395049548366 | 0.0845798736228 | -0.338142344985 | -0.368475793488 | -0.385527524442 | 0.195593283241 | 0.656173453322 | 0.211505222176 | 0.242909072874 | 0.0424041692197 | 0.0309814744828 | 0.316879474852 | 0.0547491209186 | 0.319753861821 | 46.6874608297 | -17.9901561022 | 49.9340400848 | 2 | 4.50435822402 | 0.156174070086 | 2.67762752656 | 1.49318017252 | 0.208984634108 | 3.17674273464 | -0.148528465122 | -0.0813331170909 | 0.500767321056 | 0.0401560149765 | -0.210350038621 | -0.0123637763571 | -0.196138521798 | -0.229635002341 | 0.399702301274 | 0.327959003997 | 0.0119646862568 | 0.0421310019851 | 0.236541658223 | -0.00666968993208 | 0.268725812998 | 32.0937036831 | -19.9240412594 | 57.7861924164 | 3 | 4.81736985754 | 0.745981077769 | 2.37267980705 | 2.94711577133 | 0.771935421345 | 4.48857829457 | 0.0619430457276 | 0.12023720883 | -0.274269859047 | 0.0188381255286 | -0.107374262726 | 0.173554915706 | 0.440399512003 | -0.545116902836 | 0.0513418200122 | 0.318225459369 | -0.0298315930817 | 0.0203657142822 | 0.407199477401 | -0.104007574553 | 0.311847580696 | 13.4303513862 | -29.6940556984 | 44.6855580976 | 4 | 3.72143728071 | 0.787060580772 | 0.477705606472 | 2.84362069678 | -0.514969841249 | 3.090821755 | 0.11329229534 | -0.34858100867 | -0.0697064500511 | 0.334019514919 | -0.0938613124766 | 0.0139589840617 | 0.141548967973 | -0.31663337772 | -0.0293192833763 | 0.27810785996 | -0.024011193434 | 0.0114081893888 | 0.262514956819 | -0.0511518554411 | 0.253275763459 | 26.1646980391 | -26.3490295178 | 62.1889547031 | 5 | 3.72000840824 | -0.0810071005088 | 0.697547264204 | 2.9492952861 | -2.64193680341 | 4.41349942386 | 0.101377977553 | 0.218433673037 | -0.0564201824759 | -0.0606421161214 | -0.454780006732 | -0.439582773997 | 0.0333021602604 | 0.608786002769 | 0.257751222984 | 0.325777475095 | 0.00358082276664 | 0.00674501437522 | 0.286466340421 | -0.000765384455558 | 0.343802367812 | 47.8531783902 | -22.5011847414 | 57.896507595 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid -1 through 89 ) | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 90 through 167 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 168 through 235 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 236 through 332 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 333 through 371 ) | | | |
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