ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.11_2567精密化 | HKL-2000 | | データ削減 | SCALEPACK | | 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: 3G39 解像度: 1.55100728206→27.099200658 Å / SU ML: 0.183226892809 / 交差検証法: FREE R-VALUE / σ(F): 1.38100016978 / 位相誤差: 20.8349931544 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 | 0.214835295174 | 1114 | 5.06709119854 % |
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Rwork | 0.173969998204 | 20871 | - |
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obs | 0.175958079504 | 21985 | 99.1968596309 % |
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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: 20.6445958868 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.55100728206→27.099200658 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1329 | 0 | 10 | 139 | 1478 |
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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_d0.0105978896889 | 1411 | X-RAY DIFFRACTION | f_angle_d1.08555547236 | 1947 | X-RAY DIFFRACTION | f_chiral_restr0.0651899230507 | 226 | X-RAY DIFFRACTION | f_plane_restr0.00718190983589 | 248 | X-RAY DIFFRACTION | f_dihedral_angle_d16.0684207607 | 851 | | | | | |
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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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1.552-1.6216 | 0.30006739913 | 121 | 0.262157436219 | 2455 | X-RAY DIFFRACTION | 93.8433515483 | 1.6216-1.7071 | 0.237773843419 | 130 | 0.213848590261 | 2623 | X-RAY DIFFRACTION | 99.7102499095 | 1.7071-1.814 | 0.218672864629 | 139 | 0.192001544039 | 2598 | X-RAY DIFFRACTION | 100 | 1.814-1.954 | 0.231856727084 | 132 | 0.179385664656 | 2596 | X-RAY DIFFRACTION | 100 | 1.954-2.1506 | 0.210293016779 | 147 | 0.169217970299 | 2632 | X-RAY DIFFRACTION | 99.964028777 | 2.1506-2.4616 | 0.21600991553 | 162 | 0.167883534399 | 2604 | X-RAY DIFFRACTION | 100 | 2.4616-3.1007 | 0.198599360224 | 139 | 0.168757490191 | 2647 | X-RAY DIFFRACTION | 100 | 3.1007-27.09 | 0.205901499743 | 144 | 0.159191358727 | 2716 | X-RAY DIFFRACTION | 100 |
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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 | 4.22215278777 | 1.95459964819 | 0.300910620459 | 2.58857317305 | -0.961902074355 | 2.4237589373 | 0.0535666680337 | -0.972141255122 | -0.619424518602 | -0.0481223096617 | -0.263686265747 | -0.382614995109 | 0.625624442717 | 0.43642893837 | 0.220878731581 | 0.320771449886 | 0.0335578285121 | 0.0127140168914 | 0.395136728072 | 0.106111952086 | 0.216074761713 | 10.0132653479 | 5.9169727892 | 31.190416516 | 2 | 2.85694380026 | 0.304201515296 | -0.72490638123 | 2.55443114883 | -0.570718273276 | 3.41215708627 | -0.014817849415 | -0.268134666478 | -0.124338819112 | 0.162722749349 | -0.0218640793874 | 0.0502106404354 | 0.152667122489 | -0.104437936521 | 0.0191335813713 | 0.10445166132 | -0.00550566299694 | -0.00023902220185 | 0.117271008864 | 0.00692732581084 | 0.101414041663 | 7.33420258649 | 8.60187493401 | 19.81301421 | 3 | 2.73793771955 | 0.939236410363 | -0.973007998986 | 1.99451152564 | 0.0100373332932 | 4.01275853179 | -0.0468443132168 | -0.0180155261707 | 0.00606694761111 | -0.0562823998099 | 0.0483962903025 | 0.0308168202677 | 0.0457711561086 | -0.0320568570006 | -0.00131321981425 | 0.0655368857773 | 0.0177875416256 | -0.0239671955829 | 0.0443519625931 | 0.00590603534473 | 0.111001469325 | 7.1852529015 | 16.8285958882 | 8.24891973739 | 4 | 1.83252727742 | -0.0691822494618 | 0.409216517805 | 2.78561479355 | 0.193524311128 | 5.01246883607 | 0.019239110348 | -0.290798843634 | 0.321777690218 | 0.167797327312 | -0.0830933105683 | 0.18079734674 | -0.471224379165 | -0.144869614571 | 0.0497936864351 | 0.141841596366 | 0.0144682747369 | 0.0143032099366 | 0.121104991492 | -0.0627572550742 | 0.180950907766 | 2.65328789192 | 25.4144133729 | 15.8136923415 | 5 | 2.53263864716 | -0.662654320152 | -0.865334357063 | 1.36412804893 | 0.145892872401 | 2.93905533215 | 0.0218410729097 | -0.0427464255509 | 0.0490086110336 | -0.125789930755 | 0.00650537530334 | -0.102734743028 | -0.0619254861468 | 0.110183596219 | -0.0268273040455 | 0.139426592855 | -0.016740818224 | -0.0248350992973 | 0.0852022074201 | 0.0164265963162 | 0.152268393757 | 12.7570712847 | 24.2951224993 | -0.00922282935419 |
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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 2:24)2 | X-RAY DIFFRACTION | 2 | (chain A and resid 25:89)3 | X-RAY DIFFRACTION | 3 | (chain A and resid 90:125)4 | X-RAY DIFFRACTION | 4 | (chain A and resid 126:150)5 | X-RAY DIFFRACTION | 5 | (chain A and resid 151:171) | | | | |
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