Software | Name | Classification |
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HKL-2000 | data collection X-PLOR | model buildingSHELXL-97 | refinementCrystalClear | data reductionCrystalClear | data scaling X-PLOR | phasing | | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.02→10 Å / Num. parameters: 5737 / Num. restraintsaints: 7108 / Isotropic thermal model: anisotropic / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.163 | 1259 | - | RANDOM |
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Rwork | 0.13 | - | - | - |
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all | - | 25349 | - | - |
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obs | - | 25349 | 89.3 % | - |
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Refine analyze | Num. disordered residues: 1 / Occupancy sum hydrogen: 410.44 / Occupancy sum non hydrogen: 625.42 |
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Refinement step | Cycle: LAST / Resolution: 1.02→10 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 465 | 0 | 0 | 164 | 629 |
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Refine LS restraints | Refine-ID | Type | Dev ideal |
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X-RAY DIFFRACTION | s_bond_d0.013 | X-RAY DIFFRACTION | s_angle_d0.026 | X-RAY DIFFRACTION | s_similar_dist0 | X-RAY DIFFRACTION | s_from_restr_planes0.0393 | X-RAY DIFFRACTION | s_zero_chiral_vol0.089 | X-RAY DIFFRACTION | s_non_zero_chiral_vol0.06 | X-RAY DIFFRACTION | s_anti_bump_dis_restr0.011 | X-RAY DIFFRACTION | s_rigid_bond_adp_cmpnt0.005 | X-RAY DIFFRACTION | s_similar_adp_cmpnt0.046 | X-RAY DIFFRACTION | s_approx_iso_adps0.086 | | | | | | | | | | |
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LS refinement shell | Resolution (Å) | Rfactor Rwork | Refine-ID | Num. reflection obs | Total num. of bins used |
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1.02-1.06 | 0.158 | X-RAY DIFFRACTION | 2467 | 6 | 1.06-1.11 | 0.146 | X-RAY DIFFRACTION | 2417 | 6 | 1.11-1.16 | 0.133 | X-RAY DIFFRACTION | 2389 | 6 | 1.16-1.22 | 0.125 | X-RAY DIFFRACTION | 2458 | 6 | 1.22-1.3 | 0.13 | X-RAY DIFFRACTION | 2356 | 6 | 1.3-1.39 | 0.123 | X-RAY DIFFRACTION | 2380 | 6 |
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