ソフトウェア | 名称 | バージョン | 分類 | NB |
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DENZO | | データ削減 | | SCALEPACK | | データスケーリング | | PHASER | | 位相決定 | | REFMAC | | 精密化 | | PDB_EXTRACT | 3 | データ抽出 | | CrystalClear | | データ収集 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 2HD3 解像度: 2.71→19.98 Å / Cor.coef. Fo:Fc: 0.926 / Cor.coef. Fo:Fc free: 0.893 / SU B: 36.655 / SU ML: 0.358 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.491 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.302 | 704 | 5.1 % | RANDOM |
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Rwork | 0.243 | - | - | - |
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obs | 0.246 | 13732 | 85.45 % | - |
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溶媒の処理 | イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.4 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso mean: 19.709 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.04 Å2 | 0 Å2 | -0.03 Å2 |
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2- | - | 0.02 Å2 | 0 Å2 |
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3- | - | - | -0.02 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.71→19.98 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4029 | 0 | 33 | 21 | 4083 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
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X-RAY DIFFRACTION | r_bond_refined_d0.006 | 0.021 | 4112 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 2589 | X-RAY DIFFRACTION | r_angle_refined_deg0.95 | 1.957 | 5579 | X-RAY DIFFRACTION | r_angle_other_deg0.781 | 3 | 6437 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.347 | 5 | 543 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg39.86 | 26 | 150 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg17.528 | 15 | 692 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg20.406 | 15 | 10 | X-RAY DIFFRACTION | r_chiral_restr0.057 | 0.2 | 683 | X-RAY DIFFRACTION | r_gen_planes_refined0.002 | 0.02 | 4537 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 683 | X-RAY DIFFRACTION | r_nbd_refined0.187 | 0.2 | 864 | X-RAY DIFFRACTION | r_nbd_other0.182 | 0.2 | 2728 | X-RAY DIFFRACTION | r_nbtor_refined0.157 | 0.2 | 1954 | X-RAY DIFFRACTION | r_nbtor_other0.082 | 0.2 | 2317 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.132 | 0.2 | 116 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.143 | 0.2 | 31 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.128 | 0.2 | 26 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.136 | 0.2 | 5 | X-RAY DIFFRACTION | r_mcbond_it1.615 | 2 | 3460 | X-RAY DIFFRACTION | r_mcbond_other0.223 | 2 | 1145 | X-RAY DIFFRACTION | r_mcangle_it1.847 | 3 | 4346 | X-RAY DIFFRACTION | r_scbond_it0.783 | 2 | 1511 | X-RAY DIFFRACTION | r_scangle_it1.098 | 3 | 1233 | | | | | | | | | | | | | | | | | | | | | | | | |
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Refine LS restraints NCS | Dom-ID: 1 / Refine-ID: X-RAY DIFFRACTION Ens-ID | Auth asym-ID | 数 | タイプ | Rms dev position (Å) | Weight position |
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1 | A471 | TIGHT POSITIONAL0.02 | 0.05 | 1 | A504 | LOOSE POSITIONAL0.56 | 5 | 1 | A471 | TIGHT THERMAL0.04 | 0.5 | 1 | A504 | LOOSE THERMAL0.66 | 10 | 2 | B555 | TIGHT POSITIONAL0.02 | 0.05 | 2 | B585 | LOOSE POSITIONAL0.6 | 5 | 2 | B555 | TIGHT THERMAL0.04 | 0.5 | 2 | B585 | LOOSE THERMAL0.57 | 10 | 3 | C478 | TIGHT POSITIONAL0.02 | 0.05 | 3 | C495 | LOOSE POSITIONAL0.62 | 5 | 3 | C478 | TIGHT THERMAL0.04 | 0.5 | 3 | C495 | LOOSE THERMAL0.75 | 10 | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.712→2.781 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.583 | 15 | - |
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Rwork | 0.354 | 329 | - |
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all | - | 344 | - |
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obs | - | - | 29.45 % |
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精密化 TLS | 手法: refined / Origin x: -3.9432 Å / Origin y: 6.3173 Å / Origin z: 19.1309 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.2001 Å2 | 0.009 Å2 | 0.0011 Å2 | - | 0.0999 Å2 | -0.0051 Å2 | - | - | 0.1913 Å2 |
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L | 1.1528 °2 | 0.0885 °2 | -0.2668 °2 | - | 0.0088 °2 | 0.0372 °2 | - | - | 1.6895 °2 |
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S | -0.0354 Å ° | -0.4181 Å ° | -0.0168 Å ° | 0.024 Å ° | 0.002 Å ° | 0.0057 Å ° | 0.03 Å ° | 0.0083 Å ° | 0.0334 Å ° |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
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1 | X-RAY DIFFRACTION | 1 | AA1 - 95 | 1 - 95 | 2 | X-RAY DIFFRACTION | 1 | BB1 - 95 | 1 - 95 | 3 | X-RAY DIFFRACTION | 1 | CC1 - 95 | 1 - 95 | 4 | X-RAY DIFFRACTION | 1 | DD1 - 95 | 1 - 95 | 5 | X-RAY DIFFRACTION | 1 | EE1 - 95 | 1 - 95 | 6 | X-RAY DIFFRACTION | 1 | FF1 - 95 | 1 - 95 | | | | | | | | | | | | |
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