Software | Name | Classification |
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CNS | refinementSCALEPACK | data scalingCNS | phasing | | |
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Refinement | Resolution: 2.3→26.37 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 430606.11 / 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 | 0.263 | 2623 | 9.9 % | RANDOM |
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Rwork | 0.206 | - | - | - |
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obs | 0.206 | 26510 | 94.4 % | - |
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all | - | 26510 | - | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 51.86 Å2 / ksol: 0.314 e/Å3 |
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Displacement parameters | Biso mean: 50.6 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.11 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 9.53 Å2 | 0 Å2 |
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3- | - | - | -10.64 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.38 Å | 0.28 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.38 Å | 0.31 Å |
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Refinement step | Cycle: LAST / Resolution: 2.3→26.37 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 4178 | 0 | 72 | 217 | 4467 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_bond_d0.012 | | X-RAY DIFFRACTION | c_angle_deg1.8 | | X-RAY DIFFRACTION | c_dihedral_angle_d23.6 | | X-RAY DIFFRACTION | c_improper_angle_d1.28 | | X-RAY DIFFRACTION | c_mcbond_it2.95 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it4.36 | 2 | X-RAY DIFFRACTION | c_scbond_it4.07 | 2 | X-RAY DIFFRACTION | c_scangle_it5.5 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 2.3→2.44 Å / Rfactor Rfree error: 0.018 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.355 | 386 | 10.1 % |
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Rwork | 0.302 | 3447 | - |
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obs | - | - | 83.3 % |
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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 | SB_CL.PARAMSB_CL.TOPHX-RAY DIFFRACTION | 3 | ADP.PARAMADP.TOPHX-RAY DIFFRACTION | 4 | MGCD.PARAMMGCD.TOPH.TOPHX-RAY DIFFRACTION | 5 | WATER.PARAMWATER.TOP | | | | | | | | | |
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Software | *PLUS Name: CNS / Version: 1 / Classification: refinement |
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Refinement | *PLUS σ(F): 0 / % reflection Rfree: 9.9 % |
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Solvent computation | *PLUS |
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Displacement parameters | *PLUS Biso mean: 50.6 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_angle_deg1.8 | | X-RAY DIFFRACTION | c_dihedral_angle_d | | X-RAY DIFFRACTION | c_dihedral_angle_deg23.6 | | X-RAY DIFFRACTION | c_improper_angle_d | | X-RAY DIFFRACTION | c_improper_angle_deg1.28 | | X-RAY DIFFRACTION | c_mcbond_it | 1.5 | X-RAY DIFFRACTION | c_scbond_it | 2 | X-RAY DIFFRACTION | c_mcangle_it | 2 | X-RAY DIFFRACTION | c_scangle_it | 2.5 | | | | | | | | | |
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LS refinement shell | *PLUS Rfactor Rfree: 0.355 / % reflection Rfree: 10.1 % / Rfactor Rwork: 0.302 |
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