ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.21_5207精密化 | HKL-2000 | | データ削減 | HKL-2000 | | 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 / 解像度: 2.65→42.23 Å / SU ML: 0.3242 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 26.3629 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 | 0.2641 | 1373 | 10.02 % |
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Rwork | 0.2132 | 12336 | - |
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obs | 0.2184 | 13709 | 93.39 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.1 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: 64.09 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.65→42.23 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3192 | 190 | 0 | 46 | 3428 |
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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_d0.0022 | 3453 | X-RAY DIFFRACTION | f_angle_d0.4382 | 4690 | X-RAY DIFFRACTION | f_chiral_restr0.0309 | 544 | X-RAY DIFFRACTION | f_plane_restr0.003 | 565 | X-RAY DIFFRACTION | f_dihedral_angle_d16.8458 | 1346 | | | | | |
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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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2.65-2.74 | 0.3417 | 122 | 0.2829 | 1082 | X-RAY DIFFRACTION | 83.55 | 2.74-2.85 | 0.3659 | 135 | 0.2743 | 1137 | X-RAY DIFFRACTION | 88.83 | 2.85-2.98 | 0.3581 | 122 | 0.2698 | 1143 | X-RAY DIFFRACTION | 90.04 | 2.98-3.14 | 0.3148 | 124 | 0.2627 | 1158 | X-RAY DIFFRACTION | 87.87 | 3.14-3.33 | 0.3229 | 138 | 0.2437 | 1219 | X-RAY DIFFRACTION | 93.52 | 3.33-3.59 | 0.2894 | 144 | 0.2232 | 1275 | X-RAY DIFFRACTION | 97.19 | 3.59-3.95 | 0.2497 | 140 | 0.1994 | 1279 | X-RAY DIFFRACTION | 98.2 | 3.95-4.52 | 0.2485 | 143 | 0.1808 | 1302 | X-RAY DIFFRACTION | 98.84 | 4.52-5.7 | 0.227 | 152 | 0.2003 | 1344 | X-RAY DIFFRACTION | 99.27 | 5.7-42.23 | 0.2176 | 153 | 0.1907 | 1397 | X-RAY DIFFRACTION | 95.92 |
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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 | 0.726073092283 | 0.129456792261 | -0.852710158951 | 0.77996106994 | -1.44928453542 | 5.84710410575 | 0.108603379094 | 0.031185986074 | -0.0694663884695 | -0.143060346185 | -0.0362654478411 | -0.0235635567832 | 0.348525023214 | 0.226801761531 | -0.074335711881 | 0.264313715132 | 0.0149764517212 | -0.025613006971 | 0.262154282682 | -0.0120329849349 | 0.405765721707 | 22.5918753908 | -9.63792248703 | -62.7190161908 | 2 | 1.17037537098 | -1.53444193217 | -1.60048325229 | 4.31774531569 | 3.47013369184 | 5.31154660116 | -0.0924500184747 | -0.404344003109 | -0.19528116894 | 0.628027481599 | -0.0259176236991 | 0.341916395404 | 0.418203201141 | 0.149282895043 | 0.115345969862 | 0.352024681824 | -0.0276098274743 | 0.0206739150734 | 0.406412085297 | 0.03891102766 | 0.336204271557 | 12.1987560826 | -13.8900865284 | -26.2770474515 | 3 | 8.27027227636 | -0.55127152122 | -0.531632203234 | 5.33940558608 | 2.48090969494 | 5.97278463222 | 0.382473265898 | -0.537806241883 | 0.264222943937 | -0.034682651599 | 0.230083109499 | -0.0628398145821 | -0.87424997182 | -1.00629910622 | -0.476011366689 | 0.534826273846 | 0.129445021177 | 0.224624868169 | 0.714958075197 | 0.0415991388993 | 0.386027622783 | 0.253572528181 | 1.55195535025 | -11.0952877217 | 4 | 3.28663649102 | 0.292580184248 | 1.58900441612 | 1.99087934226 | -0.749479590358 | 1.17382493123 | 0.57014515514 | -0.591476543111 | 0.296233728741 | 0.215501857867 | 0.499887733498 | 0.476307964758 | -1.31595992731 | -0.254679809001 | -0.924338061387 | 0.790591052452 | 0.0387340497844 | 0.112544175623 | 0.399398313098 | 0.0450242116328 | 0.577136883824 | 12.9892646466 | 3.74455520357 | -37.5743248016 |
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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 'A' and (resid 164 through 346 )AA164 - 346 | 1 - 183 | 2 | 2 | chain 'A' and (resid 347 through 475 )AA347 - 475 | 184 - 312 | 3 | 3 | chain 'A' and (resid 476 through 611 )AA476 - 611 | 313 - 399 | 4 | 4 | chain 'B' and (resid 1 through 9 )BB1 - 9 | | | | | | | | | | | | | |
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