Software | Name | Version | Classification |
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CBASS | | data collectionPHENIX | (phenix.autosol)model buildingPHENIX | (phenix.refine: 1.7.3_928)refinementHKL-2000 | | data reductionHKL-2000 | | data scalingPHENIX | | phasing | | | | | | | |
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Refinement | Method to determine structure: SAD / Resolution: 1.25→43.181 Å / SU ML: 0.12 / σ(F): 0 / Phase error: 14.68 / Stereochemistry target values: MLHL
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.1753 | 1996 | 6.51 % | Random |
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Rwork | 0.159 | - | - | - |
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obs | 0.1601 | 30645 | 94.82 % | - |
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all | - | 30645 | - | - |
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Solvent computation | Shrinkage radii: 0.6 Å / VDW probe radii: 0.9 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 43.969 Å2 / ksol: 0.442 e/Å3 |
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Displacement parameters | Biso mean: 11.51 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.1712 Å2 | 0 Å2 | 1.8603 Å2 |
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2- | - | 1.2334 Å2 | -0 Å2 |
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3- | - | - | -2.4046 Å2 |
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Refinement step | Cycle: LAST / Resolution: 1.25→43.181 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 810 | 0 | 0 | 244 | 1054 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.005 | 850 | X-RAY DIFFRACTION | f_angle_d0.965 | 1166 | X-RAY DIFFRACTION | f_dihedral_angle_d10.136 | 320 | X-RAY DIFFRACTION | f_chiral_restr0.063 | 136 | X-RAY DIFFRACTION | f_plane_restr0.004 | 156 | | | | | |
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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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1.25-1.2797 | 0.1961 | 131 | 0.1865 | 1873 | X-RAY DIFFRACTION | 87 | 1.2797-1.3143 | 0.1802 | 140 | 0.178 | 1993 | X-RAY DIFFRACTION | 92 | 1.3143-1.353 | 0.181 | 137 | 0.1637 | 1952 | X-RAY DIFFRACTION | 92 | 1.353-1.3967 | 0.1839 | 140 | 0.1643 | 2002 | X-RAY DIFFRACTION | 94 | 1.3967-1.4466 | 0.1608 | 140 | 0.1493 | 2015 | X-RAY DIFFRACTION | 94 | 1.4466-1.5045 | 0.1802 | 139 | 0.1445 | 2012 | X-RAY DIFFRACTION | 94 | 1.5045-1.573 | 0.1594 | 141 | 0.1421 | 2015 | X-RAY DIFFRACTION | 95 | 1.573-1.6559 | 0.1534 | 143 | 0.1358 | 2054 | X-RAY DIFFRACTION | 95 | 1.6559-1.7597 | 0.1711 | 145 | 0.145 | 2080 | X-RAY DIFFRACTION | 96 | 1.7597-1.8956 | 0.1946 | 145 | 0.1577 | 2089 | X-RAY DIFFRACTION | 97 | 1.8956-2.0863 | 0.1854 | 145 | 0.1609 | 2082 | X-RAY DIFFRACTION | 97 | 2.0863-2.3882 | 0.1765 | 147 | 0.1556 | 2106 | X-RAY DIFFRACTION | 98 | 2.3882-3.0088 | 0.1742 | 151 | 0.168 | 2165 | X-RAY DIFFRACTION | 98 | 3.0088-43.2065 | 0.1703 | 152 | 0.1647 | 2211 | X-RAY DIFFRACTION | 99 |
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