Software | Name | Version | Classification |
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XDS | | data reductionXSCALE | | data scalingPHASER | | phasing Coot | | model buildingPHENIX | dev_2650refinementPDB_EXTRACT | | data extraction | | | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB entry 3gp3-A Resolution: 1.85→42.5 Å / SU ML: 0.21 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 21.07
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.2086 | 2071 | 2.45 % |
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Rwork | 0.1659 | - | - |
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obs | 0.1669 | 84479 | 99.81 % |
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å |
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Displacement parameters | Biso max: 109.82 Å2 / Biso mean: 33.4262 Å2 / Biso min: 11.22 Å2 |
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Refinement step | Cycle: final / Resolution: 1.85→42.5 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 7280 | 0 | 50 | 958 | 8288 |
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Biso mean | - | - | 51.87 | 40.23 | - |
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Num. residues | - | - | - | - | 918 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.006 | 7614 | X-RAY DIFFRACTION | f_angle_d0.774 | 10357 | X-RAY DIFFRACTION | f_chiral_restr0.051 | 1146 | X-RAY DIFFRACTION | f_plane_restr0.005 | 1350 | X-RAY DIFFRACTION | f_dihedral_angle_d13.87 | 4590 | | | | | |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 15 Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.85-1.8931 | 0.2806 | 146 | 0.2284 | 5448 | 5594 | 99 | 1.8931-1.9404 | 0.2796 | 140 | 0.2156 | 5462 | 5602 | 100 | 1.9404-1.9929 | 0.2709 | 132 | 0.1999 | 5458 | 5590 | 100 | 1.9929-2.0515 | 0.2655 | 130 | 0.1921 | 5431 | 5561 | 100 | 2.0515-2.1177 | 0.2054 | 131 | 0.1877 | 5454 | 5585 | 100 | 2.1177-2.1934 | 0.238 | 164 | 0.1855 | 5467 | 5631 | 100 | 2.1934-2.2812 | 0.2151 | 143 | 0.1738 | 5498 | 5641 | 100 | 2.2812-2.3851 | 0.233 | 139 | 0.1734 | 5472 | 5611 | 100 | 2.3851-2.5108 | 0.2288 | 138 | 0.1776 | 5482 | 5620 | 100 | 2.5108-2.6681 | 0.2636 | 136 | 0.1862 | 5498 | 5634 | 100 | 2.6681-2.874 | 0.2315 | 139 | 0.1788 | 5500 | 5639 | 100 | 2.874-3.1632 | 0.2175 | 138 | 0.1728 | 5491 | 5629 | 100 | 3.1632-3.6207 | 0.2035 | 120 | 0.1573 | 5551 | 5671 | 100 | 3.6207-4.5608 | 0.165 | 146 | 0.13 | 5535 | 5681 | 100 | 4.5608-42.4824 | 0.1606 | 129 | 0.1492 | 5661 | 5790 | 100 |
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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 | 1.8139 | -1.0578 | 0.3103 | 6.6007 | -1.1157 | 2.4084 | 0.0156 | 0.2019 | 0.088 | -0.2861 | 0.0748 | 0.249 | -0.007 | -0.2372 | -0.0679 | 0.1146 | 0.0024 | 0.0133 | 0.2052 | 0.0185 | 0.1893 | 19.2419 | -6.4009 | 103.3218 | 2 | 1.3403 | 0.9556 | -0.2524 | 4.1361 | -1.389 | 3.8201 | -0.0273 | 0.1566 | -0.1439 | -0.3286 | 0.0676 | 0.0969 | 0.4336 | -0.1069 | -0.06 | 0.1194 | -0.0043 | 0.0107 | 0.1867 | -0.0196 | 0.1512 | 23.1002 | -13.4935 | 100.9042 | 3 | 1.5196 | 0.3211 | -0.151 | 1.7604 | -0.6682 | 1.9538 | -0.0278 | 0.0218 | -0.0531 | -0.0552 | 0.0826 | 0.0132 | 0.1344 | -0.1224 | -0.0381 | 0.1057 | 0.0073 | 0.0018 | 0.1161 | -0.0143 | 0.123 | 26.2221 | -7.0628 | 107.0084 | 4 | 6.1071 | -1.5484 | -1.3472 | 5.3869 | 1.3383 | 7.138 | 0.0014 | -0.1981 | -0.4757 | 0.0885 | 0.0655 | 0.3949 | 0.2749 | -0.2801 | -0.0332 | 0.3218 | -0.1195 | -0.047 | 0.2261 | 0.0713 | 0.3076 | 8.9313 | -27.0212 | 114.5926 | 5 | 5.0342 | 0.3456 | -0.2737 | 2.7925 | -0.4376 | 1.1736 | -0.0461 | -0.4102 | -0.1961 | 0.2558 | -0.0569 | -0.1867 | 0.1805 | -0.0251 | 0.0891 | 0.3293 | -0.0108 | -0.0213 | 0.29 | 0.0613 | 0.2177 | 25.2151 | -17.4338 | 122.5948 | 6 | 1.7106 | 0.4064 | -0.2854 | 2.2547 | -0.1349 | 2.2362 | 0.0115 | -0.1934 | 0.0936 | 0.122 | -0.0137 | 0.1753 | 0.0736 | -0.2075 | -0.001 | 0.122 | 0.0207 | 0.0079 | 0.1799 | -0.0103 | 0.1767 | 16.3498 | -2.0269 | 113.5947 | 7 | 4.0861 | -0.0723 | 0.3791 | 8.0719 | 3.3338 | 7.2119 | 0.0884 | 0.1507 | 0.3706 | -0.1018 | -0.1873 | 0.3821 | -0.4107 | -0.6188 | 0.1307 | 0.1331 | 0.0519 | 0.0059 | 0.2183 | 0.0589 | 0.2488 | 11.8807 | 6.6382 | 105.9861 | 8 | 3.145 | -0.1887 | 0.8658 | 3.5033 | -0.0269 | 5.0775 | 0.2314 | 0.1016 | -0.3607 | -0.3497 | 0.0504 | -0.2608 | 0.5879 | 0.3944 | -0.2358 | 0.1232 | 0.0167 | 0.0537 | 0.1258 | -0.0535 | 0.3175 | 49.5351 | -6.9978 | 97.0859 | 9 | 1.4507 | 0.3992 | 0.1561 | 2.3901 | -0.2831 | 1.7909 | -0.0542 | 0.0848 | -0.2465 | -0.1503 | 0.039 | -0.1215 | 0.1274 | 0.0784 | 0.0164 | 0.1052 | 0.0099 | 0.0229 | 0.1107 | -0.0342 | 0.1661 | 43.9691 | -4.3453 | 98.2514 | 10 | 3.1581 | 1.4074 | -0.4215 | 6.942 | 0.5959 | 0.1542 | 0.0698 | 0.8222 | 0.2139 | -0.5023 | 0.3433 | -1.0359 | 0.1479 | 0.1916 | -0.4323 | 0.5411 | -0.1753 | 0.2298 | 0.58 | -0.1433 | 0.5028 | 59.2761 | 8.6256 | 80.3719 | 11 | 1.3285 | 0.0225 | 0.6206 | 1.5991 | -0.4876 | 2.1693 | -0.0942 | 0.0845 | 0.0418 | -0.0939 | 0.0374 | -0.2991 | -0.092 | 0.2211 | 0.0591 | 0.1255 | -0.0166 | 0.0271 | 0.1381 | -0.0357 | 0.19 | 51.7993 | 6.0142 | 100.5855 | 12 | 5.9169 | -0.681 | 1.6394 | 7.7943 | 2.07 | 6.7663 | 0.0176 | -0.0541 | -0.5019 | 0.3933 | 0.3815 | -0.8287 | 0.5166 | 0.6124 | -0.3558 | 0.1795 | 0.0723 | -0.0077 | 0.2053 | -0.0069 | 0.3456 | 59.5039 | -9.6456 | 110.6411 | 13 | 2.9295 | 0.1622 | 0.2838 | 4.9902 | 0.3121 | 5.8611 | 0.0558 | -0.7604 | 0.6775 | -0.0516 | 0.1227 | -0.1531 | -0.5764 | -0.1934 | -0.1253 | 0.327 | 0.036 | 0.0651 | 0.3034 | -0.1132 | 0.2442 | 46.9343 | 29.0869 | 124.9908 | 14 | 2.0394 | 0.0121 | -0.4753 | 1.3354 | 0.2235 | 1.4747 | 0.0486 | -0.5031 | 0.4473 | 0.1932 | -0.023 | -0.011 | -0.3111 | 0.0047 | -0.0079 | 0.2662 | 0.009 | -0.0145 | 0.262 | -0.0858 | 0.2076 | 46.9292 | 23.8094 | 127.7069 | 15 | 5.1623 | 1.4512 | 0.0647 | 1.3567 | 0.9114 | 2.7522 | -0.0893 | -0.3386 | 0.1161 | -0.0003 | -0.0118 | -0.2809 | -0.3074 | 0.3863 | 0.137 | 0.2201 | 0.0069 | -0.0409 | 0.3115 | -0.0192 | 0.2282 | 67.2663 | 21.0495 | 124.0911 | 16 | 4.8715 | 1.6884 | 0.7428 | 8.3769 | -2.0153 | 4.6646 | 0.0782 | 0.2502 | -0.408 | -0.1884 | 0.0671 | 0.3469 | 0.3116 | -0.0694 | -0.1422 | 0.2111 | -0.0132 | -0.059 | 0.2185 | -0.0111 | 0.3173 | 58.4303 | 9.5797 | 119.9632 | 17 | 3.7803 | 0.5114 | -0.5779 | 1.777 | -0.0023 | 2.4725 | 0.0631 | -0.0314 | 0.2902 | -0.0213 | -0.0572 | 0.0617 | -0.4942 | -0.0217 | 0.0066 | 0.2722 | 0.0079 | -0.0238 | 0.1398 | -0.0212 | 0.1612 | 49.0038 | 24.7717 | 113.644 | 18 | 4.2221 | -1.2592 | -0.8612 | 3.2579 | -2.9504 | 5.3025 | 0.4373 | 0.1952 | 0.2685 | -0.7064 | -0.3764 | 0.4718 | -1.0418 | -0.3584 | -0.0896 | 0.5031 | 0.1154 | -0.1003 | 0.2076 | 0.014 | 0.4656 | 39.8306 | 32.8637 | 110.6498 | 19 | 3.6143 | -0.8222 | -1.5969 | 1.0501 | 1.6737 | 2.9823 | -0.3352 | -1.0179 | 0.2467 | 0.4597 | 0.4252 | -0.0969 | 0.0008 | 0.3665 | -0.0871 | 0.3119 | -0.0356 | -0.0129 | 0.4824 | -0.0097 | 0.2171 | 32.3816 | 9.5974 | 142.9207 | 20 | 3.4265 | 1.8675 | -1.5408 | 2.8332 | -1.0011 | 0.7159 | 0.0421 | -0.8965 | 0.2099 | 0.4429 | -0.1511 | -0.0928 | -0.4834 | -0.155 | 0.1108 | 0.3298 | 0.0382 | 0.0054 | 0.4682 | -0.1167 | 0.2817 | 23.0288 | 19.5005 | 141.5933 | 21 | 7.3716 | -1.5734 | -0.3742 | 6.2479 | 1.1013 | 3.3615 | -0.0327 | -1.1063 | 0.1727 | 0.7609 | -0.3182 | -0.0168 | -0.2036 | 0.1562 | 0.3179 | 0.3677 | -0.1004 | -0.0714 | 0.7803 | -0.0357 | 0.272 | 41.66 | 13.9279 | 146.8607 | 22 | 1.1659 | 0.1758 | -0.2891 | 1.7208 | 0.0294 | 1.4555 | 0.0284 | -0.5585 | 0.0856 | 0.1573 | -0.0888 | -0.0313 | -0.2063 | 0.0555 | 0.0719 | 0.2276 | -0.0073 | -0.0122 | 0.364 | -0.0256 | 0.1558 | 33.3092 | 11.4448 | 136.0359 | 23 | 3.4125 | 2.3886 | -0.3712 | 8.3878 | 1.0429 | 2.3515 | 0.3664 | -0.3589 | 0.5801 | 0.9436 | -0.3676 | 0.5916 | -0.0904 | -0.6716 | 0.0049 | 0.5605 | -0.0179 | 0.1201 | 0.7673 | -0.0949 | 0.6012 | 9.1078 | 12.2558 | 149.9044 | 24 | 4.2365 | 0.261 | -1.0489 | 3.9268 | -0.4037 | 2.0805 | 0.0996 | -0.4393 | 0.4412 | 0.0734 | -0.1483 | 0.5424 | -0.1372 | -0.3347 | -0.0013 | 0.2314 | 0.0559 | -0.0495 | 0.4298 | -0.1281 | 0.3206 | 14.4964 | 14.6148 | 132.4477 | 25 | 3.0757 | 0.9208 | -2.5427 | 4.8486 | -3.7263 | 9.1861 | -0.0012 | -0.2329 | -0.3247 | -0.1217 | -0.2966 | 0.1167 | 0.1817 | -0.0203 | 0.263 | 0.249 | 0.0584 | -0.0141 | 0.34 | -0.0654 | 0.2632 | 17.2199 | 10.1856 | 126.9077 | 26 | 4.0877 | -0.5136 | 0.3451 | 2.7029 | 0.0684 | 2.6684 | 0.0545 | -0.2852 | -0.3459 | 0.0604 | -0.0492 | 0.0889 | 0.0345 | -0.0345 | -0.0234 | 0.199 | 0.0028 | -0.0041 | 0.2725 | 0.0285 | 0.1772 | 30.6546 | 0.0851 | 131.6298 | 27 | 2.5275 | 0.6397 | -0.572 | 3.9788 | -0.1833 | 1.3997 | 0.2768 | -0.8467 | -0.2252 | 0.8428 | -0.1612 | 0.0469 | -0.0214 | -0.0417 | -0.1066 | 0.3971 | -0.0732 | 0.0059 | 0.5742 | 0.085 | 0.2648 | 26.2856 | -0.8136 | 144.2411 | 28 | 5.6605 | 1.1674 | 3.6382 | 5.2207 | 2.3146 | 2.9516 | 0.4637 | -0.9906 | -0.967 | 0.7277 | -0.2118 | -0.4492 | 0.7492 | 0.5148 | -0.3318 | 0.4222 | -0.0308 | -0.0734 | 0.7237 | 0.2682 | 0.4631 | 38.0711 | -6.7487 | 142.1064 |
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Refinement TLS group | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid -2 through 16 ) | A-2 - 16 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 17 through 44 )A17 - 44 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 45 through 96 )A45 - 96 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 97 through 113 )A97 - 113 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 114 through 150 )A114 - 150 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 151 through 210 )A151 - 210 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 211 through 227 )A211 - 227 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid -2 through 17 ) | B-2 - 17 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 18 through 96 )B18 - 96 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 97 through 114 )B97 - 114 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 115 through 210 )B115 - 210 | 12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 211 through 227 )B211 - 227 | 13 | X-RAY DIFFRACTION | 13 | chain 'C' and (resid -2 through 16 ) | C-2 - 16 | 14 | X-RAY DIFFRACTION | 14 | chain 'C' and (resid 17 through 96 )C17 - 96 | 15 | X-RAY DIFFRACTION | 15 | chain 'C' and (resid 97 through 137 )C97 - 137 | 16 | X-RAY DIFFRACTION | 16 | chain 'C' | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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