Software | Name | Version | Classification |
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ADSC | Quantumdata collectionSnB | | phasingCNS | | refinementDENZO | | data reductionSCALEPACK | | data scaling | | | | | |
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Refinement | Method to determine structure: SAD / Resolution: 1.6→26.94 Å / Rfactor Rfree error: 0.002 / Data cutoff high absF: 439616.95 / 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 | 0.191 | 6447 | 7.6 % | RANDOM |
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Rwork | 0.172 | - | - | - |
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all | 0.172 | - | - | - |
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obs | 0.172 | 85363 | 96.5 % | - |
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 61.7778 Å2 / ksol: 0.348456 e/Å3 |
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Displacement parameters | Biso mean: 17.9 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0 Å2 | 0 Å2 |
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3- | - | - | 0 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.18 Å | 0.16 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.12 Å | 0.11 Å |
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Refinement step | Cycle: LAST / Resolution: 1.6→26.94 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 3337 | 0 | 0 | 908 | 4245 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | c_bond_d0.005 | | X-RAY DIFFRACTION | c_angle_deg1.4 | | X-RAY DIFFRACTION | c_dihedral_angle_d27.2 | | X-RAY DIFFRACTION | c_improper_angle_d0.75 | | X-RAY DIFFRACTION | c_mcbond_it0.9 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.36 | 2 | X-RAY DIFFRACTION | c_scbond_it1.57 | 2 | X-RAY DIFFRACTION | c_scangle_it2.18 | 2.5 | | | | | | | | |
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LS refinement shell | Resolution: 1.6→1.66 Å / Rfactor Rfree error: 0.01 / Total num. of bins used: 10
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.237 | 593 | 7.4 % |
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Rwork | 0.217 | 7441 | - |
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obs | - | 7441 | 91.4 % |
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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 | 3 | water_rep.paramwater.topX-RAY DIFFRACTION | 4 | ion.paramion.top | | | | | |
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