ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.10.1_2155: ???)精密化 | 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: 分子置換 / 解像度: 2.684→29.617 Å / SU ML: 0.41 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 27.52 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2503 | 857 | 10.19 % |
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Rwork | 0.1674 | - | - |
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obs | 0.1762 | 8413 | 99.21 % |
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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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精密化ステップ | サイクル: LAST / 解像度: 2.684→29.617 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2218 | 0 | 34 | 13 | 2265 |
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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_d0.009 | 2304 | X-RAY DIFFRACTION | f_angle_d1.197 | 3145 | X-RAY DIFFRACTION | f_dihedral_angle_d7.965 | 1887 | X-RAY DIFFRACTION | f_chiral_restr0.064 | 369 | X-RAY DIFFRACTION | f_plane_restr0.008 | 409 | | | | | |
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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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2.6843-2.8524 | 0.391 | 132 | 0.2651 | 1182 | X-RAY DIFFRACTION | 96 | 2.8524-3.0724 | 0.3468 | 141 | 0.2451 | 1249 | X-RAY DIFFRACTION | 100 | 3.0724-3.3812 | 0.3103 | 146 | 0.2023 | 1250 | X-RAY DIFFRACTION | 100 | 3.3812-3.8695 | 0.2775 | 140 | 0.1724 | 1273 | X-RAY DIFFRACTION | 100 | 3.8695-4.8717 | 0.2063 | 141 | 0.1238 | 1271 | X-RAY DIFFRACTION | 100 | 4.8717-29.6193 | 0.1819 | 157 | 0.1367 | 1331 | X-RAY DIFFRACTION | 100 |
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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 | 4.8459 | -1.6892 | -0.3414 | 6.258 | 0.7122 | 3.4521 | -0.1416 | 0.5107 | 0.0692 | -0.4472 | -0.0753 | 1.0185 | -0.2486 | -0.4644 | 0.186 | 0.2178 | 0.0708 | -0.0592 | 0.468 | 0.0914 | 0.4564 | 10.2263 | 26.7828 | -19.8091 | 2 | 9.212 | -6.9261 | 7.9852 | 5.6343 | -7.0035 | 9.4837 | -0.0544 | -0.4392 | -1.1313 | 0.1905 | 0.1563 | 0.3592 | 0.3307 | -0.4077 | -0.1988 | 0.4214 | -0.0993 | 0.0105 | 0.4798 | 0.0557 | 0.5468 | 11.0973 | 4.8994 | -8.013 | 3 | 7.5317 | -0.1202 | 6.3402 | 1.8611 | -1.1913 | 8.3628 | -0.0364 | -1.4692 | -0.4938 | 0.3584 | -0.1391 | 0.1306 | 0.4983 | -0.3333 | 0.24 | 0.5096 | -0.0141 | -0.0017 | 0.577 | 0.1283 | 0.2938 | 26.1754 | 12.2131 | 3.5305 | 4 | 3.3787 | -1.1071 | 0.0863 | 3.9387 | -3.7145 | 3.8078 | -0.0332 | 0.1377 | -0.5421 | -0.5001 | -0.1533 | 0.2873 | 0.2814 | -0.4233 | -0.0029 | 0.3125 | -0.0483 | -0.0024 | 0.4174 | 0.0086 | 0.3795 | 18.4618 | 5.838 | -16.0697 | 5 | 4.7199 | 0.9531 | 0.2155 | 4.0394 | -0.1745 | 0.2045 | -0.0866 | 0.4624 | 0.1116 | -0.1329 | 0.1162 | 0.213 | -0.3247 | -0.2921 | -0.0237 | 0.2589 | 0.0981 | 0.0123 | 0.4091 | 0.0908 | 0.2484 | 22.2383 | 18.7178 | -19.6561 | 6 | 8.3765 | -0.3205 | -1.7547 | 0.8074 | 1.1566 | 2.5469 | 0.2665 | -0.5489 | 0.2591 | -0.028 | -0.0147 | 0.0495 | 0.084 | 0.288 | -0.2641 | 0.2876 | 0.035 | -0.0295 | 0.2152 | -0.0387 | 0.2605 | 25.4625 | 26.2086 | -8.4745 | 7 | 3.6718 | -0.8274 | -0.4978 | 4.365 | -0.1436 | 6.6905 | 0.1213 | -0.4223 | 0.4059 | 0.3326 | 0.0261 | 0.3281 | -0.4216 | -0.4164 | -0.1119 | 0.2245 | 0.0528 | -0.023 | 0.3033 | -0.0344 | 0.2968 | 14.2943 | 26.4521 | -5.9785 | 8 | 6.6354 | 3.1358 | 1.4343 | 4.695 | -2.2647 | 4.7378 | -0.1576 | -0.0898 | -0.6394 | -0.2558 | 0.0201 | -0.1043 | 0.6401 | 0.1839 | 0.1041 | 0.3229 | 0.0339 | 0.0804 | 0.3109 | -0.0946 | 0.3056 | 28.4267 | 6.7037 | -19.0547 | 9 | 5.4589 | -0.3431 | -1.8366 | 1.6256 | -2.2574 | 3.9228 | -0.2748 | 0.6167 | -0.4993 | -0.108 | 0.0914 | 0.1344 | 0.3727 | 0.0443 | 0.1716 | 0.3039 | -0.0217 | -0.0332 | 0.4281 | -0.1396 | 0.3439 | 34.6153 | 7.5472 | -27.9327 |
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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 'B' and (resid 9 through 40 )2 | X-RAY DIFFRACTION | 2 | chain 'B' and (resid 41 through 57 )3 | X-RAY DIFFRACTION | 3 | chain 'B' and (resid 58 through 80 )4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid 81 through 97 )5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 98 through 124 )6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 125 through 161 )7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 162 through 232 )8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 233 through 260 )9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 261 through 295 ) | | | | | | | | |
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