Software | Name | Version | Classification |
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PHENIX | (1.20.1_4487: ???)refinementXSCALE | | data scalingXDS | | data reductionPHASER | | phasing | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.6→48.45 Å / SU ML: 0.17 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 25.03 / Stereochemistry target values: ML
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.2111 | 10116 | 5.01 % |
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Rwork | 0.1832 | - | - |
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obs | 0.1846 | 201898 | 86.09 % |
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL |
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Refinement step | Cycle: LAST / Resolution: 1.6→48.45 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 13031 | 0 | 198 | 791 | 14020 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.016 | | X-RAY DIFFRACTION | f_angle_d1.959 | | X-RAY DIFFRACTION | f_dihedral_angle_d6.626 | 1868 | X-RAY DIFFRACTION | f_chiral_restr0.083 | 1908 | X-RAY DIFFRACTION | f_plane_restr0.013 | 2410 | | | | | |
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LS refinement shell | Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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1.6-1.62 | 0.7775 | 50 | 0.6612 | 1181 | X-RAY DIFFRACTION | 16 | 1.62-1.64 | 0.4698 | 141 | 0.4393 | 2646 | X-RAY DIFFRACTION | 36 | 1.64-1.66 | 0.356 | 184 | 0.3351 | 3523 | X-RAY DIFFRACTION | 47 | 1.66-1.68 | 0.3536 | 187 | 0.3007 | 3973 | X-RAY DIFFRACTION | 53 | 1.68-1.7 | 0.3043 | 235 | 0.2728 | 4285 | X-RAY DIFFRACTION | 58 | 1.7-1.72 | 0.2937 | 249 | 0.2519 | 4619 | X-RAY DIFFRACTION | 63 | 1.72-1.75 | 0.2736 | 259 | 0.2368 | 5088 | X-RAY DIFFRACTION | 68 | 1.75-1.77 | 0.3102 | 301 | 0.2256 | 5547 | X-RAY DIFFRACTION | 75 | 1.77-1.8 | 0.244 | 313 | 0.2171 | 6037 | X-RAY DIFFRACTION | 82 | 1.8-1.83 | 0.2463 | 348 | 0.2039 | 6657 | X-RAY DIFFRACTION | 90 | 1.83-1.86 | 0.2231 | 384 | 0.1895 | 7373 | X-RAY DIFFRACTION | 99 | 1.86-1.9 | 0.2338 | 400 | 0.2014 | 7431 | X-RAY DIFFRACTION | 100 | 1.9-1.93 | 0.2093 | 415 | 0.1959 | 7376 | X-RAY DIFFRACTION | 100 | 1.93-1.97 | 0.2361 | 390 | 0.1909 | 7395 | X-RAY DIFFRACTION | 100 | 1.97-2.02 | 0.2283 | 412 | 0.1842 | 7361 | X-RAY DIFFRACTION | 100 | 2.02-2.06 | 0.212 | 394 | 0.1776 | 7357 | X-RAY DIFFRACTION | 100 | 2.06-2.11 | 0.2192 | 388 | 0.1741 | 7373 | X-RAY DIFFRACTION | 100 | 2.11-2.17 | 0.2054 | 406 | 0.1682 | 7414 | X-RAY DIFFRACTION | 100 | 2.17-2.24 | 0.2079 | 416 | 0.1694 | 7359 | X-RAY DIFFRACTION | 100 | 2.24-2.31 | 0.1966 | 363 | 0.1675 | 7395 | X-RAY DIFFRACTION | 99 | 2.31-2.39 | 0.2043 | 402 | 0.1772 | 7388 | X-RAY DIFFRACTION | 100 | 2.39-2.49 | 0.2224 | 374 | 0.1856 | 7413 | X-RAY DIFFRACTION | 100 | 2.49-2.6 | 0.2209 | 398 | 0.1755 | 7380 | X-RAY DIFFRACTION | 100 | 2.6-2.74 | 0.2175 | 399 | 0.1799 | 7419 | X-RAY DIFFRACTION | 100 | 2.74-2.91 | 0.2245 | 408 | 0.1923 | 7446 | X-RAY DIFFRACTION | 100 | 2.91-3.13 | 0.265 | 353 | 0.2012 | 7423 | X-RAY DIFFRACTION | 100 | 3.13-3.45 | 0.2099 | 366 | 0.1938 | 7452 | X-RAY DIFFRACTION | 99 | 3.45-3.95 | 0.1803 | 390 | 0.1696 | 7439 | X-RAY DIFFRACTION | 100 | 3.95-4.97 | 0.1753 | 393 | 0.1529 | 7470 | X-RAY DIFFRACTION | 100 | 4.97-48.45 | 0.1854 | 398 | 0.1814 | 7562 | X-RAY DIFFRACTION | 99 |
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Refinement TLS params. | Method: 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 | 1.4054 | -1.2146 | 1.1548 | 3.3898 | -2.0467 | 3.8055 | 0.0593 | 0.2715 | -0.1935 | -0.6073 | 0.1202 | 0.1364 | 0.4252 | -0.2128 | -0.1214 | 0.2649 | -0.0555 | 0.0241 | 0.2656 | -0.0363 | 0.1948 | 32.0108 | -4.0374 | -7.4706 | 2 | 2.3075 | -0.8729 | -0.1188 | 2.4739 | 0.4187 | 0.555 | -0.0152 | 0.0365 | -0.198 | -0.1801 | 0.0197 | -0.1261 | -0.0565 | 0.0922 | -0.0339 | 0.1897 | 0.0016 | 0.0237 | 0.2087 | -0.0127 | 0.2133 | 43.2278 | -7.9742 | 11.2912 | 3 | 0.5042 | 0.5572 | 0.0551 | 1.6276 | 0.2226 | 0.5866 | 0.0206 | 0.0217 | -0.0731 | 0.0033 | -0.0086 | -0.0277 | 0.0507 | 0.0038 | 0.0013 | 0.1816 | 0.0092 | -0.012 | 0.1856 | -0.0042 | 0.2071 | 28.6063 | -10.827 | 15.8565 | 4 | 1.2875 | -1.3195 | -0.6638 | 1.9715 | 0.9278 | 1.191 | -0.0447 | -0.1129 | 0.0835 | 0.0485 | 0.0552 | -0.2428 | 0.0103 | 0.2078 | -0.0315 | 0.1689 | -0.0081 | 0.0031 | 0.2454 | 0.0041 | 0.2212 | 44.6215 | 1.7583 | 23.3156 | 5 | 2.9264 | -1.0839 | 2.1416 | 0.8642 | -0.7214 | 2.0271 | -0.0685 | 0.1433 | 0.0463 | -0.0269 | 0.0322 | -0.0903 | -0.0853 | 0.1287 | 0.0886 | 0.2291 | -0.0171 | 0.0307 | 0.211 | 0.0071 | 0.2094 | 39.8745 | 8.0906 | 4.3625 | 6 | 1.4749 | -0.9529 | 1.7077 | 1.4326 | -1.6125 | 2.2903 | -0.0134 | -0.1127 | -0.1338 | -0.1298 | 0.1592 | 0.1124 | -0.0443 | -0.2228 | -0.1123 | 0.282 | 0.0109 | 0.0389 | 0.2636 | 0.0074 | 0.2411 | 28.2103 | 2.7101 | -2.0339 | 7 | 1.3731 | -0.5761 | 0.3056 | 0.6448 | 0.0508 | 0.5851 | 0.0396 | 0.2088 | 0.0678 | -0.1536 | -0.0726 | -0.0368 | -0.0806 | 0.0601 | 0.0466 | 0.3378 | -0.0232 | 0.0235 | 0.2643 | 0.0032 | 0.1957 | 27.8058 | 6.6333 | -6.7881 | 8 | 0.9045 | -0.6902 | 0.4535 | 0.7248 | -0.287 | 1.695 | 0.0009 | 0.1278 | 0.0052 | -0.0861 | -0.0518 | -0.065 | -0.0349 | -0.051 | 0.0609 | 0.2004 | -0.0026 | 0.0315 | 0.1749 | 0.0047 | 0.1762 | 30.279 | 9.3724 | 5.2408 | 9 | 0.5444 | 0.0325 | 0.2326 | 0.5061 | 0.0345 | 0.8256 | -0.0377 | 0.0069 | 0.0846 | -0.045 | -0.0108 | 0.075 | 0.0156 | -0.0478 | 0.044 | 0.2065 | 0.01 | -0.0073 | 0.221 | -0.0154 | 0.2373 | 16.2765 | 9.6647 | 10.4581 | 10 | 2.0124 | -0.7274 | 0.6345 | 1.7626 | -1.0881 | 1.4863 | 0.0128 | 0.1193 | -0.0038 | -0.1095 | 0.0943 | 0.2126 | 0.0533 | -0.1089 | -0.1129 | 0.1719 | -0.0148 | -0.0262 | 0.24 | -0.0376 | 0.2197 | 5.3912 | 3.5823 | -0.2184 | 11 | 1.1534 | -0.9367 | 0.516 | 2.9703 | -1.3769 | 2.2868 | -0.0679 | -0.1569 | -0.0013 | 0.2666 | 0.2633 | 0.5976 | 0.0154 | -0.5336 | -0.1848 | 0.2283 | 0.0295 | 0.0397 | 0.4069 | -0.0234 | 0.257 | 2.5991 | 8.3629 | 49.1997 | 12 | 1.3027 | 0.5947 | 0.5116 | 0.8692 | -0.0431 | 1.1469 | -0.0618 | -0.0195 | 0.1242 | -0.0394 | -0.0541 | 0.2377 | -0.0312 | -0.1682 | 0.0925 | 0.2504 | 0.023 | 0.0188 | 0.2462 | -0.0194 | 0.2437 | 11.8718 | 9.8163 | 37.9305 | 13 | 0.5969 | -0.228 | 0.1145 | 0.5138 | -0.012 | 0.715 | -0.0221 | 0.0067 | -0.0222 | -0.0086 | -0.0094 | 0.1214 | -0.0209 | -0.1499 | 0.026 | 0.2143 | 0.02 | 0.0078 | 0.2265 | -0.0121 | 0.2294 | 13.4772 | 8.3555 | 28.4851 | 14 | 1.7171 | -0.4381 | 0.4324 | 1.7403 | -0.4373 | 1.1326 | 0.0003 | -0.0136 | 0.2421 | 0.2156 | -0.0572 | -0.1098 | -0.2919 | -0 | 0.0062 | 0.2539 | -0.0063 | -0.0129 | 0.2043 | -0.0077 | 0.2047 | 27.6713 | 18.7714 | 38.5 | 15 | 1.0949 | 0.1609 | -0.2637 | 1.6574 | -0.3588 | 1.2094 | -0.0233 | -0.1077 | -0.0341 | 0.242 | 0.0264 | 0.1034 | 0.1159 | -0.1439 | 0.0135 | 0.2852 | -0.0052 | 0.0353 | 0.2763 | -0.0221 | 0.1699 | 16.1119 | 0.4303 | 51.7472 | 16 | 0.7003 | -0.3012 | -0.1093 | 1.5843 | 1.2324 | 1.8753 | -0.0564 | -0.2347 | -0.0518 | 0.2447 | 0.0184 | 0.088 | 0.0104 | -0.2705 | 0.019 | 0.2994 | 0.0056 | 0.0498 | 0.3302 | 0.0144 | 0.2066 | 10.2148 | -4.7627 | 53.3181 | 17 | 0.5368 | 0.2505 | 0.3624 | 1.2274 | 0.6652 | 0.7723 | 0.0133 | -0.0446 | -0.1117 | 0.1225 | -0.0057 | 0.0924 | 0.1572 | -0.0757 | 0.0005 | 0.268 | -0.003 | 0.012 | 0.2155 | 0.0161 | 0.2085 | 20.5013 | -8.4093 | 39.3632 | 18 | 3.2652 | 0.7963 | -0.3405 | 1.287 | 0.1387 | 2.5164 | 0.0899 | 0.0418 | -0.0164 | -0.077 | -0.0081 | 0.4585 | 0.5501 | -0.4661 | -0.1135 | 0.3364 | -0.085 | 0.0192 | 0.3114 | 0.0109 | 0.3793 | 6.1528 | -20.0734 | 36.1382 | 19 | 3.12 | 2.4932 | -1.9532 | 3.3614 | -1.659 | 1.8424 | 0.0872 | -0.1555 | 0.2717 | 0.5967 | 0.0967 | 0.3004 | -0.1904 | -0.2649 | -0.1713 | 0.3751 | 0.0317 | 0.042 | 0.3351 | -0.014 | 0.2276 | 21.7399 | -46.5327 | 40.5766 | 20 | 0.5515 | -0.2905 | -0.1141 | 1.1409 | -0.1377 | 0.6961 | -0.0164 | -0.0465 | 0.0629 | 0.0523 | 0.0158 | -0.0165 | -0.0291 | -0.045 | 0.0153 | 0.2021 | 0.0006 | -0.0104 | 0.1804 | -0.0053 | 0.2125 | 30.2882 | -40.3217 | 20.1928 | 21 | 0.8408 | 0.8189 | 0.3791 | 1.8162 | 0.9601 | 1.4761 | 0.0039 | -0.0332 | -0.0407 | 0.0306 | -0.0393 | -0.0824 | -0.0411 | 0.1021 | -0.0333 | 0.2152 | 0.0247 | -0.0063 | 0.2419 | 0.004 | 0.2212 | 45.7466 | -52.5186 | 18.1835 | 22 | 1.9202 | 0.5145 | -0.8782 | 1.1039 | -0.1971 | 0.9828 | -0.1105 | -0.0622 | 0.0484 | 0.2055 | 0.0815 | 0.1447 | 0.1184 | -0.1319 | 0.0152 | 0.3501 | 0.0041 | 0.0196 | 0.2101 | 0.01 | 0.1807 | 26.9134 | -56.47 | 33.6563 | 23 | 1.7604 | 0.4496 | -0.0915 | 0.6221 | 0.3716 | 0.7289 | -0.0319 | -0.2401 | -0.0733 | 0.1572 | -0.0229 | 0.0885 | 0.0615 | -0.1022 | 0.0469 | 0.4493 | 0.0178 | 0.0752 | 0.2736 | 0.0172 | 0.2306 | 17.6661 | -57.408 | 38.2009 | 24 | 1.3738 | 0.2962 | -0.1281 | 2.2143 | 0.0876 | 1.6854 | -0.0072 | -0.0087 | 0.2237 | 0.2422 | -0.0568 | 0.4424 | -0.1735 | -0.4379 | 0.0403 | 0.3079 | 0.0386 | 0.0618 | 0.2833 | -0.0092 | 0.3071 | 12.4026 | -54.2258 | 29.6725 | 25 | 1.7509 | 1.3157 | -1.1341 | 1.4365 | -0.5437 | 0.9352 | -0.0008 | -0.1808 | -0.4324 | 0.1862 | -0.0775 | -0.2401 | 0.1259 | 0.1033 | 0.0562 | 0.3032 | 0.03 | -0.0066 | 0.2328 | 0.0299 | 0.2893 | 37.0682 | -65.7123 | 27.2204 | 26 | 1.0472 | 0.205 | -0.3523 | 0.6289 | -0.1092 | 0.9646 | -0.0288 | 0.0976 | -0.0614 | 0.0576 | 0.0188 | 0.1073 | 0.0681 | -0.2007 | 0.0248 | 0.2504 | -0.0291 | 0.0107 | 0.259 | -0.0115 | 0.2602 | 14.9466 | -60.2452 | 17.8089 | 27 | 1.6122 | 0.7047 | 0.1283 | 3.5632 | -0.4511 | 0.4568 | 0.0252 | -0.1755 | 0.2361 | 0.3779 | 0.0021 | 0.989 | -0.1144 | -0.5208 | -0.0802 | 0.3357 | -0.0342 | 0.0897 | 0.4974 | -0.0544 | 0.5229 | 1.7781 | -50.3664 | 22.3169 | 28 | 2.0439 | 1.0198 | -1.1111 | 4.2627 | -1.0933 | 2.0813 | -0.0998 | 0.4579 | 0.0152 | -0.8294 | 0.2567 | 0.4768 | 0.211 | -0.7007 | -0.1525 | 0.3374 | -0.0318 | -0.0715 | 0.5247 | -0.0366 | 0.2606 | 19.099 | -58.7215 | -23.3542 | 29 | 0.4103 | -0.1021 | -0.1788 | 0.6937 | 0.0194 | 0.8462 | 0.0124 | 0.125 | -0.0633 | -0.084 | -0.0293 | 0.0924 | 0.0235 | -0.1713 | 0.0134 | 0.2261 | -0.0138 | -0.01 | 0.2389 | -0.0184 | 0.212 | 25.8342 | -58.7752 | -7.0822 | 30 | 1.0911 | -0.364 | -0.4173 | 1.4003 | 0.8059 | 1.8175 | 0.0688 | 0.3902 | 0.0546 | -0.2095 | -0.1116 | 0.0364 | -0.2138 | -0.3358 | 0.032 | 0.3885 | 0.0263 | -0.0043 | 0.3671 | 0.036 | 0.2317 | 27.2696 | -45.0117 | -23.5227 | 31 | 0.5269 | -0.3128 | -0.4685 | 0.9876 | 0.2108 | 0.8719 | 0.0762 | 0.1336 | 0.0871 | -0.1696 | -0.0248 | 0.0241 | -0.1616 | -0.1385 | -0.0449 | 0.2787 | 0.009 | -0.0017 | 0.2466 | 0.0178 | 0.2324 | 31.3316 | -43.9959 | -8.3114 | 32 | 2.8438 | -0.8166 | 0.8319 | 1.6885 | -0.7784 | 2.7093 | 0.1418 | 0.1437 | 0.2576 | -0.0919 | 0.0555 | 0.378 | -0.4182 | -0.3804 | -0.1552 | 0.3868 | 0.0878 | 0.0072 | 0.2893 | 0.0178 | 0.3342 | 20.8133 | -31.8411 | -5.9791 |
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Refinement TLS group | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 5 through 31 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 32 through 58 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 59 through 160 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 161 through 187 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 188 through 213 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 214 through 237 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 238 through 276 )8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 277 through 343 )9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 344 through 397 )10 | X-RAY DIFFRACTION | 10 | chain 'A' and (resid 398 through 442 )11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 2 through 27 )12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 28 through 63 )13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 64 through 133 )14 | X-RAY DIFFRACTION | 14 | chain 'B' and (resid 134 through 158 )15 | X-RAY DIFFRACTION | 15 | chain 'B' and (resid 159 through 206 )16 | X-RAY DIFFRACTION | 16 | chain 'B' | | | | | | | | | | | | | | | |
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