ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.2.0005精密化 | SBC-Collect | | データ収集 | HKL-2000 | | データスケーリング | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2.49→80.85 Å / Cor.coef. Fo:Fc: 0.927 / Cor.coef. Fo:Fc free: 0.898 / SU B: 19.923 / SU ML: 0.237 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.378 / ESU R Free: 0.278 立体化学のターゲット値: MAXIMUM LIKELIHOOD WITH PHASES 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.28134 | 610 | 4.9 % | RANDOM |
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Rwork | 0.24242 | - | - | - |
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obs | 0.24446 | 11820 | 96.36 % | - |
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all | - | 12266 | - | - |
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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: 1.2 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso mean: 34.22 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.03 Å2 | 0 Å2 | 1.3 Å2 |
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2- | - | -0.84 Å2 | 0 Å2 |
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3- | - | - | 2.17 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.042 Å | 0.034 Å |
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Luzzati d res low | - | 6 Å |
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Luzzati sigma a | 0.5 Å | 0.32 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.49→80.85 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1700 | 0 | 0 | 53 | 1753 |
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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_d0.011 | 0.022 | 1743 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.386 | 1.942 | 2355 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.26 | 5 | 204 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg39.887 | 25.227 | 88 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg21.617 | 15 | 330 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg24.326 | 15 | 8 | X-RAY DIFFRACTION | r_chiral_restr0.097 | 0.2 | 267 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 1288 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.23 | 0.2 | 742 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.306 | 0.2 | 1146 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.127 | 0.2 | 76 | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_metal_ion_refined | | | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.248 | 0.2 | 58 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.11 | 0.2 | 10 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_refined | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_other | | | X-RAY DIFFRACTION | r_mcbond_it0.703 | 1.5 | 1059 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.223 | 2 | 1683 | X-RAY DIFFRACTION | r_scbond_it1.482 | 3 | 775 | X-RAY DIFFRACTION | r_scangle_it2.572 | 4.5 | 672 | X-RAY DIFFRACTION | r_rigid_bond_restr | | | X-RAY DIFFRACTION | r_sphericity_free | | | X-RAY DIFFRACTION | r_sphericity_bonded | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.486→2.551 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.377 | 28 | - |
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Rwork | 0.297 | 692 | - |
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obs | - | - | 74.46 % |
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精密化 TLS | 手法: refined / Origin x: 46.372 Å / Origin y: 10.369 Å / Origin z: 22.351 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.1682 Å2 | 0.006 Å2 | 0.0481 Å2 | - | 0.478 Å2 | 0.0029 Å2 | - | - | 0.2382 Å2 |
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L | 0.9749 °2 | 0.8289 °2 | -1.6647 °2 | - | 1.0967 °2 | -0.7887 °2 | - | - | 3.8455 °2 |
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S | 0.0344 Å ° | -0.2001 Å ° | 0.0936 Å ° | 0.1007 Å ° | -0.1452 Å ° | -0.148 Å ° | -0.0223 Å ° | -0.2293 Å ° | 0.1108 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 - 50 | 1 - 50 | 2 | X-RAY DIFFRACTION | 1 | AA51 - 100 | 51 - 100 | 3 | X-RAY DIFFRACTION | 1 | AA101 - 152 | 101 - 152 | 4 | X-RAY DIFFRACTION | 1 | AA155 - 214 | 155 - 214 | | | | | | | | |
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