Software | Name | Classification |
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CNS | refinementDENZO | data reductionSCALEPACK | data scalingCNS | phasing | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.5→29.89 Å / Rfactor Rfree error: 0.004 / Data cutoff high absF: 683106.06 / Data cutoff high rms absF: 683106.06 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.198 | 2538 | 7.5 % | RANDOM |
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Rwork | 0.173 | - | - | - |
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all | 0.173 | 33965 | - | - |
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obs | 0.173 | 33965 | 93.8 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 27.9784 Å2 / ksol: 0.393402 e/Å3 |
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Displacement parameters | Biso mean: 16.6 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.61 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -3.76 Å2 | 0 Å2 |
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3- | - | - | 4.37 Å2 |
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Refine analyze | Luzzati coordinate error free: 0.17 Å / Luzzati sigma a free: 0.07 Å |
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Refinement step | Cycle: LAST / Resolution: 1.5→29.89 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1583 | 0 | 21 | 193 | 1797 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_bond_d0.01 | | X-RAY DIFFRACTION | c_angle_deg1.6 | | X-RAY DIFFRACTION | c_dihedral_angle_d22.6 | | X-RAY DIFFRACTION | c_improper_angle_d1.21 | | X-RAY DIFFRACTION | c_mcbond_it1.59 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.13 | 2 | X-RAY DIFFRACTION | c_scbond_it2.97 | 2 | X-RAY DIFFRACTION | c_scangle_it4.15 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 1.5→1.59 Å / Rfactor Rfree error: 0.014 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.208 | 235 | 5.2 % |
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Rwork | 0.192 | 4291 | - |
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obs | - | - | 76.2 % |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | PROTEIN.PARAMPROTEIN.TOPX-RAY DIFFRACTION | 2 | WATER_REP.PARAMWATER.TOPX-RAY DIFFRACTION | 3 | U5P.PARAMU5P.TOP | | | | | |
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Refinement | *PLUS Highest resolution: 1.5 Å / Lowest resolution: 30 Å / Rfactor all: 0.173 / Rfactor Rfree: 0.198 / Rfactor Rwork: 0.173 |
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Solvent computation | *PLUS |
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Displacement parameters | *PLUS |
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Refine LS restraints | *PLUS Refine-ID | Type | Dev ideal |
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X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg22.6 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg1.21 | | | | |
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LS refinement shell | *PLUS Highest resolution: 1.5 Å / Rfactor Rfree: 0.208 / Rfactor Rwork: 0.192 |
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