Software | Name | Classification |
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CNS | refinementSCALEPACK | data scaling | |
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Refinement | Resolution: 1.8→27.27 Å / Rfactor Rfree error: 0.003 / Data cutoff high absF: 1116580.55 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / Stereochemistry target values: Engh & Huber
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.229 | 5935 | 10.1 % | RANDOM |
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Rwork | 0.206 | - | - | - |
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all | - | 837390 | - | - |
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obs | - | 837390 | 94.2 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 48.02 Å2 / ksol: 0.3691 e/Å3 |
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Displacement parameters | Biso mean: 34.1 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 3.73 Å2 | 3.04 Å2 | 0 Å2 |
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2- | - | 3.73 Å2 | 0 Å2 |
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3- | - | - | -7.46 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.26 Å | 0.23 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.19 Å | 0.19 Å |
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Refinement step | Cycle: LAST / Resolution: 1.8→27.27 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 4027 | 0 | 52 | 228 | 4307 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | x_bond_d0.005 | | X-RAY DIFFRACTION | x_angle_d1.5 | | X-RAY DIFFRACTION | c_dihedral_angle_d22.4 | | X-RAY DIFFRACTION | c_improper_angle_d0.83 | | X-RAY DIFFRACTION | c_mcbond_it1.31 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.03 | 2 | X-RAY DIFFRACTION | c_scbond_it2.11 | 2 | X-RAY DIFFRACTION | c_scangle_it3.21 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 1.8→1.91 Å / Rfactor Rfree error: 0.014 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.383 | 736 | 10 % |
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Rwork | 0.374 | 6632 | - |
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obs | - | - | 72.3 % |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | PROTEIN_REP.PARAMPROTEIN.TOPX-RAY DIFFRACTION | 2 | WATER_REP.PARAMWATER.TOPX-RAY DIFFRACTION | 3 | ION.PARAMION.TOPX-RAY DIFFRACTION | 4 | COM_MOD5.PARAMCOM.TOPH | | | | | | | |
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Software | *PLUS Name: CNS / Classification: refinement |
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Refinement | *PLUS σ(F): 0 / % reflection Rfree: 10 % / Rfactor obs: 0.206 |
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Solvent computation | *PLUS |
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Displacement parameters | *PLUS Biso mean: 34.1 Å2 |
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Refine LS restraints | *PLUS Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_bond_d0.005 | | X-RAY DIFFRACTION | c_angle_d | | X-RAY DIFFRACTION | c_angle_deg1.5 | | X-RAY DIFFRACTION | c_dihedral_angle_d | | X-RAY DIFFRACTION | c_dihedral_angle_deg22.4 | | X-RAY DIFFRACTION | c_improper_angle_d | | X-RAY DIFFRACTION | c_improper_angle_deg0.83 | | X-RAY DIFFRACTION | c_mcbond_it1.31 | 1.5 | X-RAY DIFFRACTION | c_scbond_it2.11 | 2 | X-RAY DIFFRACTION | c_mcangle_it2.03 | 2 | X-RAY DIFFRACTION | c_scangle_it3.21 | 2.5 | | | | | | | | | | | |
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LS refinement shell | *PLUS Rfactor Rfree: 0.383 / % reflection Rfree: 10 % / Rfactor Rwork: 0.374 |
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