ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.13_2998精密化 | MOSFLM | | データ削減 | SCALA | | データスケーリング | Auto-Rickshaw | | 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: 6E8H 解像度: 1.68→29.99 Å / SU ML: 0.2164 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 24.685
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2503 | 1751 | 5.04 % |
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Rwork | 0.2168 | - | - |
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obs | 0.2185 | 34765 | 88.11 % |
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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 |
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原子変位パラメータ | Biso mean: 22.08 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.68→29.99 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1302 | 0 | 17 | 233 | 1552 |
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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_d0.0061 | 1350 | X-RAY DIFFRACTION | f_angle_d0.7759 | 1816 | X-RAY DIFFRACTION | f_chiral_restr0.0566 | 196 | X-RAY DIFFRACTION | f_plane_restr0.005 | 227 | X-RAY DIFFRACTION | f_dihedral_angle_d3.1355 | 829 | | | | | |
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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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1.68-1.72 | 0.3198 | 153 | 0.2904 | 2561 | X-RAY DIFFRACTION | 88.87 | 1.72-1.77 | 0.2536 | 144 | 0.2306 | 2810 | X-RAY DIFFRACTION | 96.47 | 1.77-1.83 | 0.2292 | 142 | 0.219 | 2760 | X-RAY DIFFRACTION | 96.57 | 1.83-1.9 | 0.2815 | 132 | 0.2446 | 2293 | X-RAY DIFFRACTION | 96.88 | 1.9-1.97 | 0.5027 | 93 | 0.4064 | 1345 | X-RAY DIFFRACTION | 49.4 | 1.97-2.06 | 0.2924 | 154 | 0.2193 | 2798 | X-RAY DIFFRACTION | 96.95 | 2.06-2.17 | 0.2484 | 92 | 0.2201 | 2400 | X-RAY DIFFRACTION | 82.3 | 2.17-2.31 | 0.3286 | 99 | 0.3023 | 2314 | X-RAY DIFFRACTION | 79.66 | 2.31-2.48 | 0.2357 | 155 | 0.2267 | 2880 | X-RAY DIFFRACTION | 99.51 | 2.48-2.73 | 0.2587 | 177 | 0.2225 | 2607 | X-RAY DIFFRACTION | 91.61 | 2.73-3.13 | 0.2338 | 158 | 0.2046 | 2855 | X-RAY DIFFRACTION | 99.93 | 3.13-3.94 | 0.1869 | 145 | 0.1765 | 2568 | X-RAY DIFFRACTION | 89.45 | 3.94-29.99 | 0.2144 | 107 | 0.1673 | 2823 | X-RAY DIFFRACTION | 96.7 |
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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 | 1.89031496634 | 0.365100757887 | -0.414905958706 | 1.30089727061 | 0.0210746889224 | 1.48197819454 | 0.0192201842504 | -0.0295276544811 | 0.00819744721514 | -0.005952651426 | -0.0250588515107 | 0.0138798011436 | -0.0354986247603 | -0.0124932316168 | 0.0269699806497 | 0.0802625564317 | 0.00600850440328 | -0.00767770557544 | 0.0596717738475 | 0.00124769249652 | 0.0536860304276 | 5.51091406759 | 28.6384646236 | 12.767411981 | 2 | 0.976568734488 | -0.193016840311 | 0.44019360768 | 8.18891943238 | -5.41773927391 | 3.8531170832 | 0.0805588329001 | -0.106687168326 | -0.0284848917102 | 0.0951301831632 | -0.0819432855362 | -0.0919119354888 | -0.0739183102584 | 0.0459888228982 | 0.000363154673994 | 0.135287021908 | -0.0136566978144 | 0.0160221726 | 0.129984532401 | -0.0302416571422 | 0.0940157713175 | 18.870574765 | 14.8447937173 | 8.55862043841 | 3 | 5.84668083231 | -1.8645375611 | 0.449197978034 | 7.20016981362 | 1.18514734392 | 2.08900092024 | -0.102742288173 | 0.435521278378 | 0.536026782971 | -0.47501687986 | 0.0877586970987 | -0.454353006753 | -0.536434846314 | 0.12579010078 | -0.0211328944368 | 0.268499074709 | -0.0182982625934 | 0.0072229306279 | 0.276843823352 | 0.0279547387644 | 0.153447046111 | 9.02566741737 | 35.2669661588 | -1.54415194176 | 4 | 1.32355428962 | 0.489209139208 | -1.03975175064 | 5.27274669843 | 1.30091921565 | 2.87139994142 | 0.0805247086626 | 0.211192582135 | 0.16106049395 | -0.187552177586 | 0.102644828447 | -0.105368705774 | -0.297559012313 | -0.0400355464754 | -0.156081756415 | 0.132654617527 | 0.0258732307551 | 0.00253748903305 | 0.127857833357 | 0.0346011766676 | 0.120766898518 | 6.92217098292 | 37.8561361015 | 9.10416047727 |
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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 11 through 81 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 82 through 125 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 126 through 141 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 142 through 167 ) | | | |
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