Software | Name | Version | Classification |
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PHENIX | 1.14_3260refinementHKL-2000 | | data reductionHKL-2000 | | data scalingPHASER | | phasing | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.77→47.53 Å / SU ML: 0.1982 / Cross valid method: FREE R-VALUE / σ(F): 1.37 / Phase error: 20.2993 / Stereochemistry target values: CDL v1.2
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.2125 | 1937 | 5.04 % |
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Rwork | 0.1616 | 36505 | - |
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obs | 0.1641 | 38442 | 98.88 % |
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL |
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Displacement parameters | Biso mean: 23.85 Å2 |
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Refinement step | Cycle: LAST / Resolution: 1.77→47.53 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 3155 | 0 | 0 | 599 | 3754 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.0057 | 3290 | X-RAY DIFFRACTION | f_angle_d0.8398 | 4490 | X-RAY DIFFRACTION | f_chiral_restr0.0593 | 500 | X-RAY DIFFRACTION | f_plane_restr0.0052 | 592 | X-RAY DIFFRACTION | f_dihedral_angle_d2.4703 | 2732 | | | | | |
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LS refinement shell | Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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1.77-1.81 | 0.3296 | 103 | 0.2261 | 2316 | X-RAY DIFFRACTION | 89 | 1.81-1.86 | 0.2669 | 115 | 0.204 | 2520 | X-RAY DIFFRACTION | 96.52 | 1.86-1.92 | 0.2798 | 134 | 0.1949 | 2586 | X-RAY DIFFRACTION | 99.09 | 1.92-1.98 | 0.2184 | 137 | 0.1862 | 2597 | X-RAY DIFFRACTION | 99.89 | 1.98-2.05 | 0.2425 | 159 | 0.1803 | 2578 | X-RAY DIFFRACTION | 99.93 | 2.05-2.13 | 0.2096 | 133 | 0.1817 | 2620 | X-RAY DIFFRACTION | 99.93 | 2.13-2.23 | 0.2612 | 144 | 0.1751 | 2614 | X-RAY DIFFRACTION | 100 | 2.23-2.35 | 0.2157 | 163 | 0.1677 | 2583 | X-RAY DIFFRACTION | 99.96 | 2.35-2.49 | 0.2344 | 141 | 0.1652 | 2603 | X-RAY DIFFRACTION | 100 | 2.49-2.69 | 0.2084 | 151 | 0.1665 | 2642 | X-RAY DIFFRACTION | 100 | 2.69-2.96 | 0.2153 | 149 | 0.1671 | 2638 | X-RAY DIFFRACTION | 100 | 2.96-3.39 | 0.2039 | 139 | 0.1555 | 2672 | X-RAY DIFFRACTION | 100 | 3.39-4.27 | 0.171 | 130 | 0.1372 | 2704 | X-RAY DIFFRACTION | 100 | 4.27-47.53 | 0.1854 | 139 | 0.1401 | 2832 | X-RAY DIFFRACTION | 99.76 |
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Refinement TLS params. | Method: refined / Origin x: 7.2987966704 Å / Origin y: -2.48928008283 Å / Origin z: -14.5791506101 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.0397398219102 Å2 | 0.00206118789953 Å2 | -0.00373254792891 Å2 | - | 0.0397585364341 Å2 | 0.014104243043 Å2 | - | - | 0.0523857122864 Å2 |
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L | 0.067745711586 °2 | -0.0293520131575 °2 | -0.0772365597936 °2 | - | 0.131740926996 °2 | 0.0187807755577 °2 | - | - | 0.321028332001 °2 |
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S | 0.0262062394283 Å ° | -0.00558285892577 Å ° | 0.01721741508 Å ° | -0.0335150816545 Å ° | 0.0428355506038 Å ° | 0.0394436490404 Å ° | 0.00081986874798 Å ° | 0.0011785903439 Å ° | 0.253158351486 Å ° |
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Refinement TLS group | Selection details: all |
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