Software | Name | Version | Classification | NB |
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SCALEPACK | | data scaling | PHENIX | 1.7.1_743refinement | PDB_EXTRACT | 3.1 | data extraction | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.197→49.412 Å / Occupancy max: 1 / Occupancy min: 1 / SU ML: 0.42 / σ(F): 1.34 / Phase error: 20.24 / Stereochemistry target values: ML
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.2172 | 1999 | 2.22 % |
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Rwork | 0.1798 | - | - |
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obs | 0.1807 | 90161 | 99.85 % |
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 63.375 Å2 / ksol: 0.33 e/Å3 |
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Displacement parameters | | Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -6.4307 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 2.1892 Å2 | -0 Å2 |
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3- | - | - | 13.2051 Å2 |
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Refinement step | Cycle: LAST / Resolution: 2.197→49.412 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 9569 | 0 | 165 | 198 | 9932 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.01 | 9890 | X-RAY DIFFRACTION | f_angle_d1.124 | 13366 | X-RAY DIFFRACTION | f_dihedral_angle_d15.152 | 3424 | X-RAY DIFFRACTION | f_chiral_restr0.082 | 1686 | X-RAY DIFFRACTION | f_plane_restr0.005 | 1583 | | | | | |
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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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2.1973-2.2523 | 0.2624 | 139 | 0.2295 | 6137 | X-RAY DIFFRACTION | 99 | 2.2523-2.3132 | 0.2657 | 142 | 0.2199 | 6214 | X-RAY DIFFRACTION | 100 | 2.3132-2.3812 | 0.2519 | 140 | 0.2082 | 6246 | X-RAY DIFFRACTION | 100 | 2.3812-2.4581 | 0.2286 | 142 | 0.1917 | 6262 | X-RAY DIFFRACTION | 100 | 2.4581-2.5459 | 0.2681 | 141 | 0.1771 | 6233 | X-RAY DIFFRACTION | 100 | 2.5459-2.6479 | 0.2241 | 142 | 0.1846 | 6267 | X-RAY DIFFRACTION | 100 | 2.6479-2.7684 | 0.2251 | 143 | 0.1743 | 6262 | X-RAY DIFFRACTION | 100 | 2.7684-2.9143 | 0.2118 | 142 | 0.1815 | 6283 | X-RAY DIFFRACTION | 100 | 2.9143-3.0969 | 0.2146 | 142 | 0.1732 | 6283 | X-RAY DIFFRACTION | 100 | 3.0969-3.3359 | 0.229 | 143 | 0.1845 | 6277 | X-RAY DIFFRACTION | 100 | 3.3359-3.6715 | 0.215 | 144 | 0.1779 | 6351 | X-RAY DIFFRACTION | 100 | 3.6715-4.2026 | 0.1915 | 144 | 0.1666 | 6343 | X-RAY DIFFRACTION | 100 | 4.2026-5.2938 | 0.2097 | 146 | 0.1633 | 6405 | X-RAY DIFFRACTION | 100 | 5.2938-49.4245 | 0.2158 | 149 | 0.1904 | 6599 | 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 | 0.8635 | -0.2001 | -0.6163 | 3.7407 | 1.3905 | 2.3133 | -0.2468 | 0.2987 | -0.3144 | -0.6396 | 0.2442 | -0.6493 | 0.4485 | 0.1529 | 0.0548 | 0.8797 | -0.1647 | 0.4007 | 0.5713 | -0.1088 | 0.4208 | 26.6738 | 25.0631 | -10.293 | 2 | 1.6349 | 0.6612 | 0.4284 | 5.5831 | 1.1384 | 2.6058 | -0.1687 | 0.1493 | -0.1269 | -0.4467 | 0.106 | 0.2333 | -0.0714 | 0.0305 | 0.0764 | 0.268 | -0.0447 | -0.0369 | 0.3014 | -0.0031 | 0.2562 | 9.2239 | 18.7323 | 6.8163 | 3 | 1.3286 | -0.1463 | -0.6888 | 1.4554 | 0.0768 | 0.6426 | -0.0954 | 0.5514 | -0.293 | -0.9477 | 0.1381 | -0.0245 | -0.0707 | -0.0953 | 0.1444 | 0.7105 | -0.1126 | 0.0014 | 0.485 | -0.1354 | 0.3275 | 13.4058 | 17.7664 | -8.9968 | 4 | 4.1881 | -2.5174 | 2.5038 | 2.892 | -0.5141 | 2.8668 | -0.3756 | -0.1337 | -0.2239 | -0.5984 | 0.6828 | 1.3307 | 0.1568 | -1.2351 | -0.3694 | 0.3408 | -0.0662 | -0.1455 | 0.4681 | -0.0687 | 0.7505 | -6.4302 | 16.3547 | 6.8766 | 5 | 1.033 | -0.1662 | 0.3308 | 3.0232 | 0.7448 | 0.883 | -0.1614 | 0.2543 | -0.0583 | -0.7751 | 0.0858 | 0.3657 | -0.1198 | -0.0079 | 0.0439 | 0.4207 | -0.0573 | -0.1001 | 0.3978 | -0.0277 | 0.2421 | 6.3753 | 24.3711 | -0.5944 | 6 | 3.6948 | -0.9678 | 1.5067 | 4.791 | 0.5641 | 3.0715 | 0.0384 | 0.8758 | 0.0248 | -0.9624 | 0.1609 | -0.6042 | -0.1087 | 0.6047 | -0.1906 | 0.9044 | -0.2369 | 0.171 | 0.6002 | -0.0207 | 0.2019 | 20.198 | 36.9593 | -12.7466 | 7 | 4.1731 | 1.0016 | 2.4927 | 4.3886 | 2.8874 | 6.6418 | -0.0752 | 0.6504 | -0.2715 | -0.7007 | 0.5271 | -0.6864 | -0.036 | 0.9829 | -0.3064 | 0.4466 | -0.0993 | 0.1927 | 0.3978 | -0.0317 | 0.5343 | 32.2207 | 51.9112 | 1.3782 | 8 | 3.0541 | 0.9432 | -0.559 | 3.4901 | -0.8324 | 3.9673 | -0.1046 | 0.3595 | 0.2321 | -0.4505 | 0.1402 | 0.433 | -0.1615 | -0.4725 | -0.0471 | 0.2672 | -0.0162 | -0.0268 | 0.2536 | -0.0123 | 0.2461 | 9.7532 | 41.4611 | 6.1804 | 9 | 3.0194 | -2.0218 | 0.4409 | 1.4054 | 0.1456 | 3.8721 | -0.0733 | 0.3493 | 0.3987 | -0.5762 | 0.1589 | -0.4109 | -0.3662 | -0.0564 | -0.1562 | 0.4775 | -0.0672 | 0.1053 | 0.4201 | 0.0193 | 0.4669 | 26.5437 | 57.7994 | 2.6942 | 10 | 6.8463 | 2.1924 | 0.4054 | 3.9655 | 1.1211 | 1.7347 | -0.1378 | 1.0167 | 0.6258 | -0.9237 | 0.4499 | 0.1029 | -0.2103 | -0.2025 | -0.2018 | 0.6228 | 0.0468 | -0.0887 | 0.3931 | 0.1237 | 0.3347 | 12.086 | 50.778 | -4.7392 | 11 | 1.7113 | 0.5045 | -1.4336 | 0.1796 | -0.6125 | 2.4495 | 0.0173 | 0.0594 | 0.5603 | -0.3046 | 0.0664 | 1.3608 | -0.2752 | -0.432 | 0.1389 | 0.2606 | 0.0603 | -0.2095 | 0.4646 | 0.0105 | 0.7973 | -5.1728 | 46.5018 | 7.2687 | 12 | 2.0561 | 1.0301 | 1.052 | 3.979 | -0.0225 | 1.6884 | -0.0777 | 0.1097 | 0.3039 | -0.3219 | 0.033 | 0.1433 | -0.1226 | -0.0001 | 0.0626 | 0.3202 | -0.0101 | 0.0361 | 0.2824 | -0.0127 | 0.3019 | 14.0236 | 48.7315 | 10.8819 | 13 | 0.9234 | 0.3529 | -1.0457 | 3.9732 | 0.2983 | 1.9175 | 0.0955 | -0.2664 | 0.1349 | -0.5046 | 0.0155 | 0.766 | -0.2448 | -0.8626 | 0.06 | 0.4465 | 0.0656 | -0.1443 | 0.3998 | 0.1243 | 0.6208 | 3.0858 | 56.1818 | 3.3656 | 14 | 4.0138 | -2.0691 | -0.5456 | 6.623 | -1.992 | 7.4937 | 0.2498 | 0.3811 | 0.8382 | -0.1625 | 0.1145 | -0.8046 | -0.3763 | 0.8209 | -0.2857 | 0.4033 | -0.0782 | 0.1242 | 0.3485 | -0.0899 | 0.5751 | 31.0818 | 60.4194 | 12.5753 | 15 | 3.8767 | -3.8173 | 3.4236 | 7.9539 | -5.629 | 5.1981 | -0.3865 | 0.0882 | 0.1292 | 0.3226 | -0.1559 | -1.7301 | -0.2769 | 0.6074 | 0.3456 | 0.3994 | 0.078 | 0.0659 | 0.3995 | -0.1444 | 1.0133 | 34.0366 | 4.7473 | 9.8604 | 16 | 1.2136 | -1.2819 | 0.5058 | 5.3313 | 0.6234 | 3.1285 | -0.2026 | -0.8982 | -0.6502 | 0.8113 | 0.1544 | 0.0068 | 0.4568 | 0.0728 | 0.1547 | 0.429 | -0.0231 | -0.0005 | 0.3097 | 0.1143 | 0.4219 | 18.3528 | 9.2957 | 29.8806 | 17 | 5.874 | -0.7794 | -1.4733 | 5.9672 | 0.8178 | 5.2867 | -0.2973 | -0.2131 | -0.348 | 0.3891 | -0.059 | 0.7563 | 0.1334 | -0.6749 | 0.1253 | 0.3405 | -0.0559 | 0.0874 | 0.4653 | 0.0106 | 0.3689 | 6.1908 | 18.9769 | 24.5801 | 18 | 3.2311 | -1.8996 | -0.7752 | 5.3833 | 1.5463 | 3.226 | 0.256 | 0.3282 | -0.3675 | -0.2126 | -0.1257 | -1.2784 | 0.4072 | 0.438 | -0.1078 | 0.381 | -0.0107 | -0.0903 | 0.3193 | 0.0361 | 0.6231 | 25.9354 | 11.8268 | 22.8353 | 19 | 2.7138 | -1.6111 | 2.094 | 4.2843 | -2.6158 | 3.5936 | -0.2944 | 0.2418 | -1.1553 | -0.2756 | 0.0486 | -0.8348 | 0.4296 | 0.4424 | 0.2217 | 0.3234 | -0.0096 | 0.0669 | 0.3154 | -0.0824 | 0.8494 | 27.3979 | -0.2291 | 9.6495 | 20 | 3.6344 | 0.3992 | -1.6811 | 2.3478 | 0.4195 | 6.9797 | -0.0713 | -0.4477 | -1.0618 | 0.5036 | -0.1272 | -0.4236 | -0.3144 | 0.5559 | 0.1154 | 0.569 | -0.0028 | -0.0435 | 0.3415 | 0.1451 | 0.7439 | 23.0215 | -1.1831 | 26.7856 | 21 | 3.8113 | -0.7503 | -0.1473 | 0.9822 | -0.086 | 2.4399 | 0.0244 | -0.5219 | -0.261 | 0.9792 | -0.4974 | 0.7176 | 0.2966 | -0.523 | 0.1039 | 0.7032 | -0.1709 | 0.2701 | 0.4351 | 0.0551 | 0.5772 | 4.0703 | 6.2491 | 33.4385 | 22 | 1.6934 | 2.2801 | 0.7324 | 4.5478 | 0.9886 | 1.6338 | -0.1085 | 0.0645 | -0.6104 | 0.1534 | 0.2017 | -0.7103 | 0.1597 | 0.2967 | -0.0373 | 0.2534 | 0.007 | 0.0662 | 0.3029 | 0.0009 | 0.3874 | 16.9008 | 12.1231 | 14.1763 | 23 | 4.7866 | 0.7914 | -0.2893 | 1.6807 | 0.6094 | 0.5736 | 0.0532 | -0.7842 | -0.7845 | 1.0927 | -0.0588 | -0.1171 | 0.5723 | -0.2174 | -0.032 | 0.7031 | -0.0641 | 0.0638 | 0.4426 | 0.1302 | 0.5217 | 10.0234 | 2.2471 | 30.8517 | 24 | 6.3058 | 1.91 | -1.779 | 4.8409 | -2.721 | 2.955 | 0.2118 | 0.0149 | -1.1167 | 0.536 | -0.1577 | 0.0139 | -0.6272 | -0.2075 | -0.0571 | 0.4152 | 0.0009 | 0.0856 | 0.2575 | -0.0115 | 0.6386 | 12.0674 | -3.3943 | 19.5093 | 25 | 1.2591 | -1.2609 | 2.5172 | 1.8438 | -1.8962 | 5.6986 | -0.1224 | 0.7997 | -0.0801 | -1.0279 | 0.2976 | -1.1666 | 0.5388 | 1.0547 | 0.1765 | 0.5024 | -0.0392 | 0.2715 | 0.4825 | -0.1139 | 0.6154 | 25.2244 | 4.392 | -0.6332 | 26 | 3.0426 | 0.886 | 0.0371 | 3.7077 | -0.1332 | 1.4208 | 0.0966 | -0.2748 | 0.3369 | 0.3046 | -0.0122 | -0.3049 | 0.0012 | 0.1639 | -0.0624 | 0.3108 | 0.0107 | 0.0066 | 0.3519 | -0.1307 | 0.2712 | 25.2993 | 48.7981 | 27.6326 | 27 | 1.1148 | 0.6866 | -0.3465 | 1.8091 | 0.122 | 1.1479 | 0.078 | -0.1973 | 0.1519 | 0.4161 | 0.0173 | -0.4848 | -0.0915 | 0.3148 | -0.0379 | 0.3042 | -0.0327 | -0.0668 | 0.3283 | -0.1825 | 0.4365 | 30.0134 | 54.8884 | 29.979 | 28 | 1.5134 | 0.3776 | 0.619 | 3.9181 | 0.1503 | 1.5992 | 0.1199 | -0.2033 | 0.3158 | 0.6024 | -0.141 | -0.1039 | -0.072 | -0.1016 | -0.0152 | 0.3852 | -0.0443 | 0.0091 | 0.4145 | -0.1003 | 0.3291 | 18.5893 | 47.7869 | 33.703 | 29 | 1.9966 | -0.6012 | -1.4104 | 4.2684 | 0.7475 | 2.7925 | 0.7884 | -0.3027 | 0.3128 | 0.6174 | -0.3147 | 0.4524 | -0.1793 | -0.3445 | -0.1232 | 0.562 | -0.0957 | 0.1318 | 0.5842 | -0.2403 | 0.4605 | 17.2466 | 58.2695 | 39.7429 | 30 | 4.5472 | 2.8353 | 3.5688 | 3.1718 | 0.262 | 7.1242 | 0.2848 | 0.1848 | -0.615 | 0.3032 | 0.2447 | -1.1083 | 0.6099 | 1.0447 | -0.0255 | 0.6134 | 0.0628 | -0.4397 | 0.5336 | -0.1036 | 0.7868 | 41.9315 | 41.2768 | 40.8584 | 31 | 2.18 | -0.119 | 0.482 | 2.5243 | 0.6485 | 0.9652 | 0.0668 | -0.6984 | -0.2238 | 1.0987 | 0.0615 | -0.869 | 0.2454 | 0.2087 | -0.1353 | 0.4351 | -0.073 | -0.2485 | 0.3162 | 0.0781 | 0.3234 | 28.7409 | 26.6651 | 37.9051 | 32 | 0.2261 | 0.3069 | 0.0353 | 1.0676 | 0.2914 | 1.0276 | -0.0224 | -0.753 | -0.3774 | 1.179 | 0.0644 | -0.8217 | 0.3443 | 0.6348 | -0.2073 | 0.7318 | 0.0056 | -0.7323 | 0.515 | 0.1475 | 0.1448 | 34.6907 | 24.7149 | 43.4662 | 33 | 3.3582 | -0.3139 | 1.3171 | 2.4895 | -1.9189 | 1.8298 | 0.1472 | -1.1857 | -0.0383 | 0.6523 | 0.3967 | 0.4395 | 0.1258 | -0.6391 | -0.4063 | 1.1139 | -0.199 | 0.2223 | 0.8478 | -0.0042 | 0.3375 | 11.4431 | 30.1117 | 50.3867 | 34 | 2.9697 | -1.3066 | -0.0767 | 1.8184 | -1.0555 | 4.1205 | 0.0248 | -0.5585 | -0.2688 | 0.897 | -0.0644 | -0.6315 | 0.3438 | 0.3089 | 0.1813 | 0.5261 | -0.039 | -0.1435 | 0.3243 | 0.0334 | 0.3239 | 25.0149 | 19.1975 | 33.878 | 35 | 2.7205 | -0.3122 | 0.7997 | 9.809 | 3.8822 | 3.6818 | -0.4726 | -0.7634 | 0.148 | 0.8869 | 0.1846 | 0.8929 | 0.1555 | 0.165 | 0.2402 | 1.2322 | -0.0418 | -0.1204 | 0.7299 | 0.0141 | 0.3864 | 18.873 | 28.5633 | 51.2119 | 36 | 1.9294 | 0.743 | 1.0932 | 2.5412 | -1.2666 | 2.3156 | 0.234 | -0.6131 | 0.0308 | 1.0119 | -0.4321 | -0.167 | -0.198 | 0.0638 | 0.1063 | 1.1607 | -0.1251 | -0.4038 | 0.7265 | 0.1591 | 0.365 | 24.8825 | 18.0037 | 51.3684 | 37 | 2.4415 | -0.2049 | 1.8398 | 2.6146 | 0.7558 | 3.8878 | -0.0702 | -0.1791 | -0.1836 | 0.522 | 0.142 | -0.9831 | 0.4242 | 0.5807 | 0.2225 | 0.6999 | 0.0741 | -0.3386 | 0.4405 | 0.1274 | 0.8579 | 35.4076 | 7.7009 | 34.4964 | 38 | 3.3528 | -1.2993 | 2.6402 | 1.3377 | -0.6192 | 2.9907 | 0.1577 | -0.1392 | 0.4209 | -0.0928 | -0.468 | -0.395 | -0.0227 | 0.44 | 0.3644 | 0.5123 | 0.1052 | -0.3711 | 1.0937 | 0.2107 | 1.2388 | 45.6259 | -0.9448 | 30.4968 |
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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 (resseq 0:23)2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resseq 24:82)3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resseq 83:129)4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resseq 130:152)5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resseq 153:242)6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resseq 243:256)7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resseq 0:23)8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resseq 24:82)9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resseq 83:100)10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resseq 101:129)11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resseq 130:152)12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resseq 153:214)13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resseq 215:242)14 | X-RAY DIFFRACTION | 14 | chain 'B' and (resseq 243:256)15 | X-RAY DIFFRACTION | 15 | chain 'D' and (resseq 0:23)16 | X-RAY DIFFRACTION | 16 | chain 'D' and (resseq 24:55)17 | X-RAY DIFFRACTION | 17 | chain 'D' and (resseq 56:69)18 | X-RAY DIFFRACTION | 18 | chain 'D' and ( | | | | | | | | | | | | | | | | | |
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