ソフトウェア | 名称 | バージョン | 分類 |
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BUSTER | 2.10.2精密化 | autoPROC | 1.0.4データ削減 | autoPROC | 1.0.4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 開始モデル: 5Y5O 解像度: 2.03→40.6 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.935 / Rfactor Rfree error: 0 / SU R Cruickshank DPI: 0.181 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.183 / SU Rfree Blow DPI: 0.15 / SU Rfree Cruickshank DPI: 0.15
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.219 | 3503 | 4.94 % | thin shells |
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Rwork | 0.194 | - | - | - |
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obs | 0.195 | 70931 | 99.2 % | - |
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原子変位パラメータ | Biso mean: 41.9 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 8.6652 Å2 | 0 Å2 | 1.3328 Å2 |
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2- | - | -9.2534 Å2 | 0 Å2 |
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3- | - | - | 0.5883 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.26 Å |
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精密化ステップ | サイクル: 1 / 解像度: 2.03→40.6 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 7543 | 0 | 145 | 436 | 8124 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 | Restraint function | Weight |
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X-RAY DIFFRACTION | t_bond_d0.01 | 7827 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.06 | 10604 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 2749 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 191 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 1173 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 7827 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | 2 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_omega_torsion3.55 | | | | X-RAY DIFFRACTION | t_other_torsion15.57 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 1062 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_sum_occupancies | | | | X-RAY DIFFRACTION | t_utility_distance | | | | X-RAY DIFFRACTION | t_utility_angle | | | | X-RAY DIFFRACTION | t_utility_torsion | | | | X-RAY DIFFRACTION | t_ideal_dist_contact | 8981 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.03→2.08 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.245 | 206 | 3.99 % |
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Rwork | 0.307 | 4956 | - |
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all | 0.305 | 5162 | - |
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obs | - | - | 98.54 % |
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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 | 3.9361 | -2.1824 | -1.581 | 0.7347 | 0.47 | 5.6882 | -0.0452 | -0.0734 | -1.1951 | -0.162 | -0.1061 | 0.3527 | 0.6622 | 0.0255 | 0.1513 | 0.3743 | -0.0508 | 0.0734 | 0.0477 | 0.0124 | 0.594 | -17.4691 | -33.4671 | -43.4734 | 2 | 2.3647 | -0.0926 | 0.0379 | 0.8823 | 0.1203 | 2.0431 | 0.0481 | 0.1126 | -0.4158 | 0.0001 | -0.0224 | 0.2694 | 0.292 | -0.2558 | -0.0257 | 0.1131 | -0.0465 | 0.0548 | 0.0597 | -0.0012 | 0.2187 | -22.3073 | -18.7598 | -43.0741 | 3 | 1.7603 | 4.7635 | -1.8349 | 11.2011 | -2.1737 | 2.2623 | 0.074 | -0.1203 | -0.0042 | 0.363 | -0.154 | -0.3077 | -0.324 | 0.4455 | 0.0801 | 0.1783 | -0.0837 | 0.0353 | 0.408 | 0.0946 | 0.155 | 11.205 | 1.4272 | -45.9557 | 4 | 6.2366 | 0.7919 | 1.1475 | 0.7089 | -0.7855 | 1.4792 | 0.1316 | -0.0494 | -0.4032 | 0.0863 | -0.0164 | 0.0953 | 0.1854 | 0.0304 | -0.1152 | 0.1453 | -0.0008 | 0.0624 | 0.0468 | 0.0184 | 0.1062 | -1.3525 | -16.847 | -33.3959 | 5 | 6.0326 | 2.481 | 1.1273 | 2.1778 | 1.256 | 4.139 | 0.0443 | 0.3263 | 0.2476 | 0.3782 | -0.1723 | 0.0363 | -0.1281 | 0.791 | 0.128 | 0.2463 | -0.0902 | 0.0598 | 0.4411 | 0.1098 | 0.1424 | 6.2166 | -0.186 | -43.169 | 6 | 1.2337 | 0.1885 | 1.2066 | 0.6373 | -0.0429 | 1.8074 | 0.0321 | 0.1607 | 0.0301 | 0.0097 | -0.0756 | 0.0669 | -0.175 | 0.1176 | 0.0435 | 0.1365 | -0.0065 | 0.0747 | 0.1254 | 0.0224 | 0.086 | -10.0845 | -3.3611 | -42.5822 | 7 | 7.6627 | -2.2802 | 6.0087 | 5.6604 | -2.9171 | 10.0038 | 0.1727 | 0.1606 | -0.1631 | -0.6349 | 0.0434 | 0.662 | 1.0108 | -0.3602 | -0.2161 | 0.2812 | -0.0148 | -0.0083 | 0.2859 | -0.0021 | 0.0644 | -25.1488 | -6.5829 | -77.8615 | 8 | 1.1055 | -3.103 | -5.2073 | 7.2886 | 2.1878 | -1.0449 | 0.2888 | 0.3688 | -0.2025 | 0.2589 | -0.4597 | 0.0385 | -0.5671 | 0.295 | 0.1709 | 0.336 | -0.0925 | 0.0317 | 0.6736 | 0.1807 | 0.2875 | -9.5041 | 7.6442 | -60.9404 | 9 | 2.074 | -3.6499 | 6.8181 | 3.0358 | -6.7691 | 3.308 | 0.1791 | 0.6166 | -0.3127 | -0.5689 | -0.0735 | 0.2009 | 0.4405 | 0.2342 | -0.1056 | 0.216 | 0.071 | 0.0188 | 0.333 | -0.0793 | 0.1358 | -16.0896 | -9.8681 | -70.5135 | 10 | 1.3875 | -0.1102 | 0.9262 | 0.8306 | -0.4121 | 2.6739 | 0.001 | 0.2627 | 0.0708 | -0.0263 | 0.0199 | 0.1758 | -0.07 | -0.126 | -0.021 | 0.1071 | 0.023 | 0.0607 | 0.1597 | 0.0336 | 0.1323 | -24.4326 | -2.2206 | -57.7057 | 11 | 2.3821 | -0.6714 | 0.0669 | 1.1826 | -0.2012 | 2.3227 | 0.1111 | 0.168 | -0.2684 | -0.1122 | -0.0614 | 0.1506 | 0.2008 | -0.0539 | -0.0497 | 0.1297 | -0.0189 | 0.0228 | 0.0902 | -0.0546 | 0.1645 | -18.5097 | -15.4486 | -49.2587 | 12 | 3.2812 | 2.5703 | 0.3149 | 9.8843 | -1.7446 | 0.0302 | -0.3105 | 0.5582 | -0.5901 | -0.167 | 0.0741 | 0.2912 | 0.1588 | -0.3839 | 0.2364 | 0.6216 | -0.0623 | -0.1346 | 0.1369 | -0.0941 | 0.5445 | -17.4562 | -37.9277 | -50.6243 | 13 | 6.8887 | 3.264 | -6.4239 | 8.6469 | -7.6292 | 9.9638 | -0.3877 | -0.1396 | -0.7935 | -0.38 | 0.1601 | 0.1255 | 0.8967 | 0.0949 | 0.2277 | 0.2095 | 0.0186 | 0.0965 | 0.2392 | -0.027 | 0.2706 | 31.2074 | -23.9421 | -21.5026 | 14 | 2.2424 | -0.425 | -0.1643 | 0.4272 | 0.0401 | 1.0074 | 0.0238 | -0.2487 | 0.1401 | 0.0145 | 0.06 | -0.2052 | -0.0763 | 0.2372 | -0.0838 | 0.1247 | -0.0328 | 0.0751 | 0.2011 | -0.0396 | 0.0835 | 29.0001 | -6.8104 | -18.9218 | 15 | 19.9638 | 0.7418 | -0.9356 | 10.7561 | -1.8174 | 0.0536 | 0.223 | -0.1198 | -0.502 | 0.8598 | -0.2608 | 0.5704 | 0.2157 | -0.9002 | 0.0378 | 0.1316 | -0.0855 | 0.079 | 0.2824 | 0.119 | 0.1365 | -9.7587 | -16.0038 | -12.0166 | 16 | 3.744 | 0.7547 | -0.3049 | 0.7052 | -0.389 | 0.4074 | 0.0224 | 0.3319 | -0.2801 | -0.0092 | 0.0217 | -0.0014 | 0.0582 | 0.0737 | -0.0441 | 0.1777 | -0.0178 | 0.0731 | 0.1746 | 0.0082 | 0.1191 | 11.2457 | -12.8816 | -29.8202 | 17 | 3.915 | -1.0102 | 0.5128 | 4.0495 | -2.0359 | 1.0935 | -0.0048 | -0.6607 | -0.4216 | -0.0931 | 0.332 | 0.5862 | 0.1093 | -0.2283 | -0.3272 | 0.2148 | -0.0817 | 0.039 | 0.374 | 0.135 | 0.1747 | -3.0156 | -13.3353 | -14.8487 | 18 | 1.6441 | -0.3015 | 0.3102 | 1.1153 | -0.2607 | 1.0641 | 0.0239 | -0.3007 | 0.1004 | 0.0772 | 0.066 | -0.0156 | -0.0481 | -0.0609 | -0.0899 | 0.1072 | -0.0279 | 0.0887 | 0.1279 | -0.0017 | 0.0201 | 9.5279 | -4.3503 | -16.4426 | 19 | 2.4545 | -0.4844 | 0.5236 | 1.2989 | -0.0578 | 1.3057 | -0.0862 | -0.6744 | 0.0666 | 0.1798 | 0.2181 | -0.1448 | -0.0027 | -0.0187 | -0.1319 | 0.1478 | 0.0174 | 0.065 | 0.3121 | -0.0199 | 0.0153 | 16.5712 | -6.5537 | -5.2932 | 20 | 8.7932 | 1.3309 | -0.3144 | 2.1543 | 0.0917 | -0.1464 | -0.3176 | 0.0554 | -0.0296 | 0.2647 | 0.2227 | 0.277 | -0.127 | 0.5022 | 0.0949 | 0.2152 | 0.0327 | 0.0757 | 0.6311 | 0.1258 | 0.057 | 9.7689 | -19.6299 | 12.9209 | 21 | 4.959 | 0.2456 | 4.8355 | 6.1972 | 1.9488 | 8.2102 | -0.2145 | -0.9777 | -0.2189 | 1.2941 | 0.3113 | -0.3418 | 0.3995 | 0.2987 | -0.0968 | 0.2212 | 0.0648 | -0.0035 | 0.7933 | 0.0078 | -0.0098 | 27.8068 | -11.2823 | 12.9279 | 22 | 2.3706 | -0.5837 | 0.1148 | 1.5876 | 0.4427 | 1.6009 | 0.0244 | -0.7472 | 0.2432 | 0.1223 | 0.0426 | -0.1998 | -0.04 | 0.0807 | -0.067 | 0.1389 | 0.0122 | 0.0255 | 0.4916 | -0.0811 | 0.0296 | 23.3471 | -3.7855 | 1.6922 | 23 | 1.8692 | -0.346 | -0.3335 | 1.0296 | 1.0399 | 1.5307 | -0.0042 | -0.3322 | 0.0449 | 0.0494 | 0.1086 | -0.0764 | -0.0285 | 0.172 | -0.1044 | 0.125 | 0.0129 | 0.0279 | 0.2256 | -0.0107 | 0.0217 | 28.5507 | -10.2275 | -13.0285 | 24 | 0.5248 | -0.5588 | -2.8156 | 0 | -1.2458 | 3.4759 | -0.2893 | -0.4446 | 0.2881 | -0.1443 | 0.1643 | -0.4482 | 0.3495 | 0.3258 | 0.125 | 0.0321 | 0.0084 | -0.0053 | 0.5416 | -0.1301 | 0.1028 | 42.2828 | -10.4358 | -6.6433 |
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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 | { A|2 - A|21 } | 2 | X-RAY DIFFRACTION | 2 | { A|22 - A|128 } | 3 | X-RAY DIFFRACTION | 3 | { A|129 - A|148 } | 4 | X-RAY DIFFRACTION | 4 | { A|149 - A|171 } | 5 | X-RAY DIFFRACTION | 5 | { B|3 - B|19 } | 6 | X-RAY DIFFRACTION | 6 | { B|20 - B|135 } | 7 | X-RAY DIFFRACTION | 7 | { B|136 - B|149 } | 8 | X-RAY DIFFRACTION | 8 | { B|150 - B|169 } | 9 | X-RAY DIFFRACTION | 9 | { C|2 - C|11 } | 10 | X-RAY DIFFRACTION | 10 | { C|12 - C|103 } | 11 | X-RAY DIFFRACTION | 11 | { C|104 - C|142 } | 12 | X-RAY DIFFRACTION | 12 | { C|143 - C|150 } | 13 | X-RAY DIFFRACTION | 13 | { D|1 - D|11 } | 14 | X-RAY DIFFRACTION | 14 | { D|12 - D|135 } | 15 | X-RAY DIFFRACTION | 15 | { D|136 - D|148 } | 16 | X-RAY DIFFRACTION | 16 | { D|149 - D|171 } | 17 | X-RAY DIFFRACTION | 17 | { E|3 - E|19 } | 18 | X-RAY DIFFRACTION | 18 | { E|20 - E|87 } | 19 | X-RAY DIFFRACTION | 19 | { E|88 - E|143 } | 20 | X-RAY DIFFRACTION | 20 | { E|144 - E|158 } | 21 | X-RAY DIFFRACTION | 21 | { F|3 - F|20 } | 22 | X-RAY DIFFRACTION | 22 | { F|21 - F|98 } | 23 | X-RAY DIFFRACTION | 23 | { F|99 - F|152 } | 24 | X-RAY DIFFRACTION | 24 | { F|153 - F|169 } |
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