Software | Name | Version | Classification |
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Blu-Ice | | data collectionPHENIX | (phenix.autosol: 1.7.3_928)model buildingPHENIX | (phenix.refine: 1.7.3_928)refinementHKL-2000 | | data reductionSCALEPACK | | data scalingPHENIX | 1.7.3_928phasing | | | | | | | | |
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Refinement | Method to determine structure: SAD / Resolution: 1.6→32.522 Å / SU ML: 0.14 / σ(F): 1.36 / Phase error: 15.03 / Stereochemistry target values: ML
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.1721 | 1220 | 5.12 % | RANDOM |
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Rwork | 0.1558 | - | - | - |
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all | 0.1566 | 23887 | - | - |
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obs | 0.1566 | 23809 | 99.91 % | - |
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 46.238 Å2 / ksol: 0.386 e/Å3 |
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Displacement parameters | | Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 6.1767 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -3.7214 Å2 | -0 Å2 |
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3- | - | - | -2.4552 Å2 |
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Refinement step | Cycle: LAST / Resolution: 1.6→32.522 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1134 | 0 | 8 | 196 | 1338 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.006 | 1169 | X-RAY DIFFRACTION | f_angle_d0.957 | 1583 | X-RAY DIFFRACTION | f_dihedral_angle_d12.622 | 420 | X-RAY DIFFRACTION | f_chiral_restr0.063 | 170 | X-RAY DIFFRACTION | f_plane_restr0.003 | 207 | | | | | |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 9 / % reflection obs: 100 % Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork |
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1.6001-1.6642 | 0.2379 | 118 | 0.1813 | 2488 | 1.6642-1.7399 | 0.1736 | 125 | 0.1634 | 2465 | 1.7399-1.8316 | 0.1779 | 167 | 0.1516 | 2422 | 1.8316-1.9464 | 0.1803 | 122 | 0.1499 | 2497 | 1.9464-2.0966 | 0.1606 | 146 | 0.148 | 2481 | 2.0966-2.3075 | 0.182 | 149 | 0.1508 | 2483 | 2.3075-2.6413 | 0.1759 | 123 | 0.1578 | 2520 | 2.6413-3.3273 | 0.1998 | 139 | 0.1572 | 2562 | 3.3273-32.529 | 0.1452 | 131 | 0.1558 | 2671 |
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Refinement TLS params. | Method: refined / Origin x: -0.1357 Å / Origin y: -18.4117 Å / Origin z: 13.5131 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.0729 Å2 | -0.0077 Å2 | -0.0019 Å2 | - | 0.0774 Å2 | 0.0002 Å2 | - | - | 0.0777 Å2 |
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L | 0.4333 °2 | 0.0608 °2 | -0.034 °2 | - | 0.4698 °2 | 0.1964 °2 | - | - | 0.6018 °2 |
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S | 0.0173 Å ° | -0.0386 Å ° | 0.0117 Å ° | 0.0136 Å ° | -0.0002 Å ° | 0.0274 Å ° | -0.006 Å ° | 0.0225 Å ° | 0.0059 Å ° |
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Refinement TLS group | Selection details: ALL |
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