ソフトウェア | 名称 | バージョン | 分類 |
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MxDC | | データ収集 | 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 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 1ZH5 解像度: 1.65→36.18 Å / SU ML: 0.2214 / 交差検証法: FREE R-VALUE / σ(F): 1.37 / 位相誤差: 25.4708 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 | 0.2244 | 1212 | 10 % |
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Rwork | 0.2052 | 10905 | - |
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obs | 0.2072 | 12117 | 98.68 % |
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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: 39.51 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.65→36.18 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 724 | 0 | 21 | 48 | 793 |
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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_d0.0052 | 756 | X-RAY DIFFRACTION | f_angle_d0.7943 | 1029 | X-RAY DIFFRACTION | f_chiral_restr0.0488 | 114 | X-RAY DIFFRACTION | f_plane_restr0.0077 | 130 | X-RAY DIFFRACTION | f_dihedral_angle_d5.2121 | 99 | | | | | |
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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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1.65-1.72 | 0.3983 | 127 | 0.3575 | 1143 | X-RAY DIFFRACTION | 96.21 | 1.72-1.79 | 0.2606 | 134 | 0.2635 | 1209 | X-RAY DIFFRACTION | 99.7 | 1.79-1.89 | 0.2957 | 133 | 0.2419 | 1200 | X-RAY DIFFRACTION | 99.85 | 1.89-2.01 | 0.2696 | 134 | 0.2242 | 1199 | X-RAY DIFFRACTION | 99.78 | 2.01-2.16 | 0.2575 | 135 | 0.1945 | 1214 | X-RAY DIFFRACTION | 99.19 | 2.16-2.38 | 0.2361 | 131 | 0.1996 | 1177 | X-RAY DIFFRACTION | 96.67 | 2.38-2.72 | 0.2093 | 134 | 0.2179 | 1209 | X-RAY DIFFRACTION | 97.96 | 2.72-3.43 | 0.2159 | 138 | 0.207 | 1244 | X-RAY DIFFRACTION | 99.42 | 3.43-36.18 | 0.2107 | 146 | 0.1918 | 1310 | X-RAY DIFFRACTION | 99.25 |
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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 | 2.25840309425 | -0.781401265319 | 1.38112470386 | 3.34709758661 | -0.763268726277 | 4.55172827382 | 0.163766870235 | -0.130978815063 | -0.311953102496 | 0.212088982132 | -0.153462520692 | 0.300527158539 | -0.0970121919206 | 0.0121516693669 | -0.0869232234746 | 0.272455294964 | -0.0382179864275 | 0.00387679542014 | 0.330804469227 | 0.00235742677362 | 0.311992257421 | 6.65124360794 | 17.4933607109 | 32.3517044095 | 2 | 3.50802677532 | -0.342303359028 | -1.35419529515 | 3.41277574278 | -1.32360248751 | 4.85267266951 | 0.127966608652 | 0.0368067070524 | -0.0540990501917 | -0.082396875171 | -0.296391701926 | -0.0663300059831 | -0.266002728863 | 0.53816602869 | 0.112580726794 | 0.356985135541 | -0.0222371289076 | -0.0139818288902 | 0.338642044937 | 0.0322927357918 | 0.348230436359 | 6.91953145176 | 28.8991145339 | 18.3220335298 | 3 | 1.12879795396 | 0.0681522818284 | -0.55529947728 | 3.10210401255 | -1.02824905069 | 1.94240651579 | 0.0214286344741 | 0.0969269073073 | 0.575013192358 | -0.00396214247986 | 0.135240402343 | -0.0136607274901 | -0.381320220765 | 0.0356971233587 | -0.0913325786782 | 0.288273437394 | 0.0208177500987 | 0.00234347700345 | 0.352592709805 | 0.0126698162738 | 0.368922812839 | -2.31213423519 | 22.2134501954 | 18.6929060182 | 4 | 8.03158367621 | -0.0066639203692 | 2.82200553378 | 7.50370691092 | -2.84665113634 | 4.1868398365 | -0.0842715696558 | 0.590707715011 | -0.37341169145 | -0.101739703717 | -0.188445596945 | -0.638389219455 | 0.257193032247 | 0.133355913657 | 0.186839064765 | 0.272471382808 | 0.0147254209924 | 0.0130280325206 | 0.369619052428 | -0.0211411634328 | 0.317737659339 | 7.79399759597 | 12.1660159097 | 23.8956161814 | 5 | 6.01376779356 | -1.29377988582 | 0.449781692705 | 4.28011153356 | 0.171170439404 | 5.82119664087 | 0.333242467013 | -0.30742640465 | -0.177251424268 | -0.0081950625575 | -0.417241325384 | 0.5536553671 | -0.0203560621141 | 0.0208841779486 | -0.0128733278674 | 0.27487848961 | 0.0129321101002 | 0.000258080856426 | 0.348611148721 | -0.0148900076494 | 0.284383934036 | -1.67585644141 | 13.9294374832 | 29.6331117511 | 6 | 4.95685717211 | 0.817556601669 | 0.502729664583 | 3.13904674166 | -0.819557240363 | 2.78944147047 | 0.239096220978 | -0.423740289543 | -0.0561860749078 | 0.194151445361 | -0.0222350826987 | 0.473451536919 | -0.0926075106482 | -0.44772962509 | -0.350506203644 | 0.412382913276 | -0.00377672192679 | 0.0456203755366 | 0.347631282147 | 0.0231972286025 | 0.425715671321 | -5.36742175645 | 23.3959006055 | 27.2555891752 | 7 | 3.54664611554 | -0.193460174697 | -1.54144392382 | 2.33238621074 | -1.71917218503 | 6.30362804748 | 0.458305590942 | -0.398747221361 | 0.399696081023 | 0.432335964089 | 0.151422743494 | 0.299429844039 | -1.03207302049 | 0.0612040440859 | -0.552914240484 | 0.441960725692 | 0.0151440901313 | 0.0601032971214 | 0.312166814781 | 0.0139195670125 | 0.365294448033 | -0.71508773021 | 32.861368876 | 20.1724429497 |
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精密化 TLSグループ | Refine-ID: X-RAY DIFFRACTION / Auth asym-ID: A / Label asym-ID: A ID | Refine TLS-ID | Selection details | Auth seq-ID | Label seq-ID |
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1 | 1 | chain 'A' and (resid 322 through 337 )322 - 337 | 1 - 16 | 2 | 2 | chain 'A' and (resid 338 through 352 )338 - 352 | 17 - 31 | 3 | 3 | chain 'A' and (resid 353 through 366 )353 - 366 | 32 - 45 | 4 | 4 | chain 'A' and (resid 367 through 376 )367 - 376 | 46 - 55 | 5 | 5 | chain 'A' and (resid 377 through 384 )377 - 384 | 56 - 63 | 6 | 6 | chain 'A' and (resid 385 through 398 )385 - 398 | 64 - 77 | 7 | 7 | chain 'A' and (resid 399 through 410 )399 - 410 | 78 - 89 | | | | | | | |
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