Software | Name | Version | Classification |
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ADSC | Quantumdata collectionPHENIX | (phenix.refine: 1.7_650)model buildingPHENIX | (phenix.refine: 1.7_650)refinementMOSFLM | | data reductionSCALA | | data scalingPHENIX | 1.7_650phasing | | | | | | | | | |
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Refinement | Method to determine structure: SAD / Resolution: 1.5→26.61 Å / FOM work R set: 0.9023 / SU ML: 0.12 / σ(F): 0 / Phase error: 16.1 / Stereochemistry target values: ML
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.1834 | 1474 | 5.08 % | RANDOM |
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Rwork | 0.1647 | - | - | - |
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obs | 0.1657 | 29040 | 97.74 % | - |
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all | - | 29544 | - | - |
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Solvent computation | Shrinkage radii: 0.38 Å / VDW probe radii: 0.7 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 63.59 Å2 / ksol: 0.403 e/Å3 |
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Displacement parameters | Biso mean: 14.67 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.4692 Å2 | -0 Å2 | -0 Å2 |
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2- | - | -0.6065 Å2 | 0 Å2 |
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3- | - | - | -0.8627 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.12 Å |
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Refinement step | Cycle: LAST / Resolution: 1.5→26.61 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 1135 | 0 | 27 | 264 | 1426 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.015 | 1216 | X-RAY DIFFRACTION | f_angle_d1.011 | 1580 | X-RAY DIFFRACTION | f_dihedral_angle_d11.412 | 416 | X-RAY DIFFRACTION | f_chiral_restr0.066 | 169 | X-RAY DIFFRACTION | f_plane_restr0.003 | 204 | | | | | |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 11 Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | % reflection obs (%) |
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1.5-1.5484 | 0.2039 | 123 | 0.1866 | 2225 | 88 | 1.5484-1.6038 | 0.1966 | 119 | 0.1761 | 2446 | 96 | 1.6038-1.668 | 0.1787 | 119 | 0.1671 | 2470 | 98 | 1.668-1.7439 | 0.2173 | 137 | 0.1622 | 2476 | 98 | 1.7439-1.8358 | 0.181 | 121 | 0.1569 | 2542 | 99 | 1.8358-1.9508 | 0.196 | 128 | 0.1736 | 2468 | 98 | 1.9508-2.1013 | 0.1698 | 124 | 0.1604 | 2535 | 99 | 2.1013-2.3127 | 0.1894 | 137 | 0.1655 | 2550 | 99 | 2.3127-2.6471 | 0.188 | 158 | 0.1689 | 2546 | 100 | 2.6471-3.334 | 0.1748 | 150 | 0.1626 | 2602 | 100 | 3.334-26.6162 | 0.1753 | 158 | 0.1594 | 2706 | 100 |
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