Software | Name | Version | Classification |
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CNS | 1.1 | refinementMAR345 | 345DTBdata collectionMOSFLM | | data reduction CCP4 | (SCALA)data scalingAMoRE | | phasing | | | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2→17.14 Å / Rfactor Rfree error: 0.012 / Data cutoff high absF: 1181841.9 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 2 / Stereochemistry target values: Engh & Huber
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.29 | 564 | 5.1 % | RANDOM |
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Rwork | 0.251 | - | - | - |
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obs | 0.251 | 11128 | 94.8 % | - |
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all | - | 11768 | - | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 59.9412 Å2 / ksol: 0.322794 e/Å3 |
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Displacement parameters | Biso mean: 36.9 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -11.6 Å2 | 0 Å2 | -5.11 Å2 |
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2- | - | -7.01 Å2 | 0 Å2 |
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3- | - | - | 18.61 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.39 Å | 0.3 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.53 Å | 0.49 Å |
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Refinement step | Cycle: LAST / Resolution: 2→17.14 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1438 | 0 | 0 | 70 | 1508 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_bond_d0.017 | | X-RAY DIFFRACTION | c_angle_deg1.6 | | X-RAY DIFFRACTION | c_dihedral_angle_d20.9 | | X-RAY DIFFRACTION | c_improper_angle_d0.9 | | X-RAY DIFFRACTION | c_mcbond_it2.12 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it3.23 | 2 | X-RAY DIFFRACTION | c_scbond_it2.14 | 2 | X-RAY DIFFRACTION | c_scangle_it3.13 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 2→2.13 Å / Rfactor Rfree error: 0.048 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.425 | 80 | 4.5 % |
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Rwork | 0.399 | 1706 | - |
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obs | - | 1706 | 91.6 % |
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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 | trn_mod.partrn.top | | | | | | | |
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