Software | Name | Version | Classification |
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SOLVE | | phasingCNS | 0.9 | refinementDENZO | | data reductionSCALEPACK | | data scaling | | | |
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Refinement | Method to determine structure: SIR / Resolution: 2→19.01 Å / Rfactor Rfree error: 0.009 / 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 | 0.231 | 655 | 5 % | RANDOM |
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Rwork | 0.21 | - | - | - |
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all | - | 14121 | - | - |
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obs | - | 13119 | 92.9 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 52.5142 Å2 / ksol: 0.38958 e/Å3 |
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Displacement parameters | Biso mean: 34.4 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 3.36 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 3.89 Å2 | 0 Å2 |
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3- | - | - | -7.26 Å2 |
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Refine analyze | Luzzati coordinate error free: 0.27 Å / Luzzati sigma a free: 0.22 Å |
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Refinement step | Cycle: LAST / Resolution: 2→19.01 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1241 | 0 | 20 | 142 | 1403 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_bond_d0.006 | | X-RAY DIFFRACTION | c_angle_deg1 | | X-RAY DIFFRACTION | c_dihedral_angle_d20.4 | | X-RAY DIFFRACTION | c_improper_angle_d0.66 | | X-RAY DIFFRACTION | c_mcbond_it0.97 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.64 | 2 | X-RAY DIFFRACTION | c_scbond_it1.29 | 2 | X-RAY DIFFRACTION | c_scangle_it2 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 2→2.13 Å / Rfactor Rfree error: 0.029 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.277 | 90 | 4.6 % |
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Rwork | 0.278 | 1868 | - |
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obs | - | - | 85.2 % |
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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.TOP | | | | | |
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Refinement | *PLUS Highest resolution: 2 Å / Lowest resolution: 20 Å / % reflection Rfree: 5 % / Rfactor Rfree: 0.231 / Rfactor Rwork: 0.21 |
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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_angle_deg1 | X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg20.4 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.66 | | | | | |
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LS refinement shell | *PLUS Rfactor Rfree: 0.277 / Rfactor Rwork: 0.278 |
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