Software | Name | Version | Classification |
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SCALEPACK | | data scalingPHENIX | dev_2328refinementPDB_EXTRACT | 3.2 | data extractionHKL-3000 | | data reductionHKL-3000 | | phasing | | | | | |
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Refinement | Method to determine structure: SAD / Resolution: 1.65→35.433 Å / SU ML: 0.16 / Cross valid method: FREE R-VALUE / σ(F): 1.98 / Phase error: 21.28
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.1994 | 1589 | 5.26 % |
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Rwork | 0.153 | - | - |
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obs | 0.1554 | 30192 | 81.35 % |
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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: 85.86 Å2 / Biso mean: 21.6258 Å2 / Biso min: 6.04 Å2 |
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Refinement step | Cycle: final / Resolution: 1.65→35.433 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 2212 | 0 | 20 | 237 | 2469 |
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Biso mean | - | - | 63.4 | 29.66 | - |
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Num. residues | - | - | - | - | 291 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.006 | 2366 | X-RAY DIFFRACTION | f_angle_d0.71 | 3223 | X-RAY DIFFRACTION | f_chiral_restr0.041 | 362 | X-RAY DIFFRACTION | f_plane_restr0.004 | 430 | X-RAY DIFFRACTION | f_dihedral_angle_d17.165 | 1417 | | | | | |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 11 Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.65-1.7032 | 0.3194 | 61 | 0.2394 | 1157 | 1218 | 36 | 1.7032-1.7641 | 0.2902 | 98 | 0.2055 | 1683 | 1781 | 53 | 1.7641-1.8347 | 0.2541 | 120 | 0.1772 | 2029 | 2149 | 64 | 1.8347-1.9182 | 0.2156 | 123 | 0.1595 | 2339 | 2462 | 73 | 1.9182-2.0194 | 0.1871 | 135 | 0.1479 | 2686 | 2821 | 83 | 2.0194-2.1459 | 0.1956 | 203 | 0.1368 | 3002 | 3205 | 94 | 2.1459-2.3115 | 0.1976 | 155 | 0.1288 | 3127 | 3282 | 98 | 2.3115-2.5441 | 0.1742 | 181 | 0.1388 | 3118 | 3299 | 98 | 2.5441-2.9121 | 0.2032 | 210 | 0.1516 | 3129 | 3339 | 98 | 2.9121-3.6683 | 0.1849 | 186 | 0.153 | 3140 | 3326 | 99 | 3.6683-35.4409 | 0.1992 | 117 | 0.1631 | 3193 | 3310 | 98 |
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