Software | Name | Version | Classification |
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SCALA | 3.3.20data scalingPHENIX | | refinementPDB_EXTRACT | 3.2 | data extractionXDS | | data reduction | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: pdbid 2YFC Resolution: 2.15→42.839 Å / SU ML: 0.26 / Cross valid method: FREE R-VALUE / σ(F): 0.62 / Phase error: 23.54
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.2342 | 3272 | 5.11 % |
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Rwork | 0.184 | - | - |
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obs | 0.1866 | 34035 | 99.42 % |
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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: 82.86 Å2 / Biso mean: 23.8036 Å2 / Biso min: 4.54 Å2 |
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Refinement step | Cycle: final / Resolution: 2.15→42.839 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 3904 | 0 | 40 | 553 | 4497 |
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Biso mean | - | - | 14.95 | 32.57 | - |
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Num. residues | - | - | - | - | 510 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.007 | 4026 | X-RAY DIFFRACTION | f_angle_d0.805 | 5486 | X-RAY DIFFRACTION | f_chiral_restr0.04 | 620 | X-RAY DIFFRACTION | f_plane_restr0.006 | 736 | X-RAY DIFFRACTION | f_dihedral_angle_d20.356 | 1502 | | | | | |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 23 Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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2.15-2.1821 | 0.3454 | 155 | 0.2709 | 2671 | 2826 | 100 | 2.1821-2.2162 | 0.3614 | 132 | 0.2597 | 2633 | 2765 | 100 | 2.2162-2.2525 | 0.3034 | 127 | 0.2448 | 2672 | 2799 | 100 | 2.2525-2.2914 | 0.2912 | 162 | 0.2325 | 2666 | 2828 | 100 | 2.2914-2.333 | 0.278 | 143 | 0.215 | 2585 | 2728 | 100 | 2.333-2.3779 | 0.2614 | 156 | 0.1979 | 2688 | 2844 | 100 | 2.3779-2.4264 | 0.2394 | 161 | 0.2044 | 2580 | 2741 | 100 | 2.4264-2.4792 | 0.2429 | 138 | 0.1996 | 2690 | 2828 | 100 | 2.4792-2.5368 | 0.2944 | 131 | 0.2007 | 2608 | 2739 | 100 | 2.5368-2.6003 | 0.2651 | 163 | 0.1978 | 2635 | 2798 | 100 | 2.6003-2.6706 | 0.2326 | 144 | 0.2014 | 2651 | 2795 | 100 | 2.6706-2.7491 | 0.2953 | 123 | 0.1979 | 2663 | 2786 | 100 | 2.7491-2.8379 | 0.2629 | 109 | 0.1792 | 2652 | 2761 | 100 | 2.8379-2.9393 | 0.2013 | 129 | 0.1757 | 2665 | 2794 | 99 | 2.9393-3.0569 | 0.2089 | 129 | 0.1633 | 2646 | 2775 | 99 | 3.0569-3.196 | 0.242 | 171 | 0.1606 | 2610 | 2781 | 100 | 3.196-3.3644 | 0.2123 | 134 | 0.1583 | 2651 | 2785 | 99 | 3.3644-3.5751 | 0.2019 | 134 | 0.1568 | 2645 | 2779 | 99 | 3.5751-3.851 | 0.1763 | 149 | 0.1505 | 2619 | 2768 | 99 | 3.851-4.2383 | 0.2068 | 129 | 0.1506 | 2644 | 2773 | 99 | 4.2383-4.8508 | 0.1872 | 146 | 0.1541 | 2636 | 2782 | 99 | 4.8508-6.1087 | 0.24 | 145 | 0.1883 | 2608 | 2753 | 99 | 6.1087-42.8472 | 0.219 | 162 | 0.2071 | 2591 | 2753 | 98 |
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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 | 0.0175 | 0.0116 | 0.005 | 0.006 | 0.0065 | 0.0012 | 0.0239 | -0.0421 | -0.0881 | 0.0983 | -0.0205 | -0.0843 | -0.0573 | 0.0316 | 0 | 0.15 | -0.0107 | 0.0041 | 0.1486 | 0.0149 | 0.147 | -12.4022 | -26.5683 | -14.0031 | 2 | 0.0296 | 0.0026 | 0.0245 | 0.02 | -0.0104 | 0.0197 | -0.018 | 0.0046 | 0.1268 | 0.0444 | -0.0291 | 0.0534 | -0.053 | 0.0483 | -0.0011 | 0.1417 | -0.0199 | -0.0252 | 0.0766 | 0.0106 | 0.1237 | -25.4765 | -11.0942 | -26.5179 | 3 | 0.0402 | -0.0115 | 0.0416 | 0.0705 | 0.0224 | 0.0594 | -0.0762 | -0.0085 | 0.0272 | 0.0232 | 0.1487 | -0.0097 | 0.0582 | 0.0802 | 0.1786 | 0.0531 | -0.1172 | 0.0057 | -0.1514 | 0.0787 | 0.052 | -22.4192 | -25.5846 | -23.7382 | 4 | 0.0033 | -0.0341 | 0.0628 | 0.0697 | -0.1142 | 0.1977 | 0.0913 | 0.0189 | -0.1008 | 0.0584 | -0.0178 | 0.0151 | 0.0421 | -0.1536 | 0.039 | 0.1482 | -0.096 | -0.0492 | 0.0258 | 0.0234 | 0.1141 | -34.6817 | -34.3476 | -21.8637 | 5 | 0.0051 | -0.014 | -0.0101 | 0.072 | 0.0608 | 0.056 | -0.0022 | 0.0387 | -0.0882 | -0.0351 | -0.0578 | 0.0278 | -0.0233 | -0.0673 | -0.023 | 0.0863 | -0.0529 | -0.0166 | 0.2636 | 0.0093 | 0.1732 | -69.0776 | -27.9207 | -7.5529 | 6 | 0.3265 | 0.1279 | -0.158 | 0.0945 | -0.0288 | 0.1421 | 0.0023 | 0.152 | 0.1137 | 0.0079 | 0.0822 | -0.0153 | -0.0348 | -0.1614 | 0.0345 | 0.1558 | 0.0533 | -0.0339 | 0.1135 | 0.0097 | 0.1205 | -56.3154 | -16.2548 | -6.3788 | 7 | 0.0554 | 0.0625 | -0.0541 | 0.0501 | -0.0712 | 0.0714 | -0.0232 | -0.0484 | -0.0363 | -0.0042 | 0.0304 | 0.0542 | 0.0006 | -0.1782 | 0.0001 | 0.0843 | 0.018 | -0.0146 | 0.1159 | -0.0049 | 0.1079 | -56.4313 | -25.0084 | 0.0125 | 8 | 0.0334 | 0.0212 | -0.0165 | 0.0114 | -0.0105 | 0.0214 | 0.0914 | 0.0115 | -0.1406 | -0.0415 | -0.0494 | -0.0488 | 0.0978 | 0.0681 | -0.0002 | 0.0858 | 0.0128 | -0.0191 | 0.0752 | -0.0068 | 0.1029 | -38.3059 | -32.305 | 2.3916 | 9 | 0.0052 | 0.0104 | 0.0088 | 0.0404 | 0.0172 | 0.0122 | -0.0308 | 0.0493 | -0.0414 | 0.0153 | 0.0063 | -0.0117 | 0.0259 | -0.0222 | -0.022 | 0.2439 | -0.0355 | -0.0488 | 0.0987 | -0.0889 | 0.0907 | -53.3082 | -38.9872 | -16.6082 | 10 | 0.012 | -0.0156 | 0.0119 | 0.0247 | -0.0046 | 0.0122 | -0.0147 | -0.1482 | -0.0011 | 0.15 | 0.0088 | 0.0898 | 0.063 | -0.0811 | 0.0005 | 0.0771 | -0.0182 | 0.0003 | 0.1623 | 0.0087 | 0.1224 | -54.0773 | -30.7826 | 10.6968 | 11 | 0.1214 | -0.0269 | 0.0978 | 0.0672 | 0.0102 | 0.0955 | 0.0233 | -0.0003 | 0.0415 | -0.0053 | -0.017 | -0.0303 | -0.0673 | -0.156 | 0.0033 | 0.0744 | 0.0021 | -0.0053 | 0.1079 | -0.0101 | 0.0753 | -55.1391 | -22.2366 | -2.0525 | 12 | 0.1638 | 0.1088 | 0.001 | 0.0716 | -0.0089 | 0.0359 | -0.0539 | 0.1115 | -0.1789 | -0.1027 | 0.0735 | -0.1229 | 0.0813 | 0.0446 | -0.0116 | 0.1143 | -0.0238 | -0.0172 | 0.1126 | -0.0176 | 0.1136 | -24.6224 | -29.6355 | -36.9371 | 13 | 0.0833 | -0.0189 | 0.0159 | 0.0764 | 0.04 | 0.0672 | 0.0431 | -0.0419 | 0.0377 | -0.0099 | 0.0004 | 0.0377 | 0.0137 | -0.0356 | 0.0177 | 0.0618 | -0.0228 | -0.0082 | 0.0461 | 0.0006 | 0.075 | -30.5853 | -22.1058 | -18.959 | 14 | 0.0395 | -0.0175 | -0.0271 | 0.0077 | 0.0214 | 0.0226 | -0.066 | 0.1848 | 0.0138 | 0.0077 | -0.0331 | 0.0032 | -0.0165 | 0.0288 | -0.0068 | 0.0678 | -0.0185 | -0.0144 | 0.1574 | 0.0375 | 0.1045 | -11.6211 | -19.2512 | -33.8381 |
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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 7 through 33 )A7 - 33 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 34 through 70 )A34 - 70 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 71 through 112 )A71 - 112 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 113 through 144 )A113 - 144 | 5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 7 through 21 )B7 - 21 | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 22 through 64 )B22 - 64 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 65 through 112 )B65 - 112 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 113 through 133 )B113 - 133 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 134 through 144 )B134 - 144 | 10 | X-RAY DIFFRACTION | 10 | chain 'C' and (resid 7 through 33 )C7 - 33 | 11 | X-RAY DIFFRACTION | 11 | chain 'C' and (resid 34 through 143 )C34 - 143 | 12 | X-RAY DIFFRACTION | 12 | chain 'D' and (resid 7 through 33 )D7 - 33 | 13 | X-RAY DIFFRACTION | 13 | chain 'D' and (resid 34 through 93 )D | | | | | | | | | | | | | | | | | | | | | | | | | |
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