Software | Name | Version | Classification |
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BUSTER | 2.10.4refinementautoPROC | | data reductionautoPROC | | data scalingPHASER | | phasing | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.95→20.09 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.947 / SU R Cruickshank DPI: 0.195 / Cross valid method: THROUGHOUT / SU R Blow DPI: 0.152 / SU Rfree Blow DPI: 0.134 / SU Rfree Cruickshank DPI: 0.126
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.2123 | 1598 | - | RANDOM |
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Rwork | 0.1822 | - | - | - |
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obs | 0.1837 | 31509 | 99.8 % | - |
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Displacement parameters | Biso mean: 49.52 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -4.1748 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -4.1748 Å2 | 0 Å2 |
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3- | - | - | 8.3496 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.25 Å |
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Refinement step | Cycle: LAST / Resolution: 1.95→20.09 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 2557 | 0 | 11 | 332 | 2900 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number | Restraint function | Weight |
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X-RAY DIFFRACTION | t_bond_d0.01 | 5181 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg0.97 | 9331 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 1557 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_gen_planes | 869 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 5181 | HARMONIC10 | X-RAY DIFFRACTION | t_chiral_improper_torsion | 343 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_sum_occupancies | 4 | HARMONIC1 | X-RAY DIFFRACTION | t_ideal_dist_contact | 4823 | SEMIHARMONIC4 | X-RAY DIFFRACTION | t_omega_torsion3.35 | | | | X-RAY DIFFRACTION | t_other_torsion14.26 | | | | | | | | | | | | | | | | | | | | | |
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LS refinement shell | Resolution: 1.95→1.96 Å
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.371 | 44 | - |
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Rwork | 0.3096 | - | - |
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obs | 0.3141 | 631 | 100 % |
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Refinement TLS params. | Origin x: -0.6478 Å / Origin y: 23.3564 Å / Origin z: -3.4121 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -0.0301 Å2 | 0.0402 Å2 | -0.0048 Å2 | - | 0.1053 Å2 | 0.0118 Å2 | - | - | 0.0954 Å2 |
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L | 0.8175 °2 | 0.2182 °2 | -0.1703 °2 | - | 0.9808 °2 | -0.1173 °2 | - | - | 1.6692 °2 |
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S | 0.0271 Å ° | 0.011 Å ° | -0.1326 Å ° | 0.011 Å ° | 0.0152 Å ° | -0.4331 Å ° | -0.1326 Å ° | -0.4331 Å ° | -0.0423 Å ° |
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Refinement TLS group | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | { A|* }A6 - 339 | 2 | X-RAY DIFFRACTION | 1 | { A|* }A1001 - 1003 | | | | |
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