Software | Name | Version | Classification |
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BSS | | data collectionAMoRE | | phasingPHENIX | (phenix.refine: 1.6.4_486)refinementHKL-2000 | | data reductionHKL-2000 | | data scaling | | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 0.98→17.77 Å / Occupancy max: 1 / Occupancy min: 0.33 / FOM work R set: 0.9208 / SU ML: 0.1 / σ(F): 0 / Phase error: 13.23 / Stereochemistry target values: ML
| Rfactor | Num. reflection | % reflection | Selection details |
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Rfree | 0.1626 | 699 | 4.98 % | RANDOM |
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Rwork | 0.1555 | - | - | - |
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obs | 0.1559 | 14024 | 97.89 % | - |
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Solvent computation | Shrinkage radii: 0.49 Å / VDW probe radii: 0.8 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 35.793 Å2 / ksol: 0.503 e/Å3 |
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Displacement parameters | Biso max: 28.08 Å2 / Biso mean: 9.0832 Å2 / Biso min: 4.95 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.7429 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.1247 Å2 | -0 Å2 |
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3- | - | - | 0.6182 Å2 |
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Refinement step | Cycle: LAST / Resolution: 0.98→17.77 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 0 | 240 | 0 | 72 | 312 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.013 | 369 | X-RAY DIFFRACTION | f_angle_d2.178 | 582 | X-RAY DIFFRACTION | f_chiral_restr0.084 | 77 | X-RAY DIFFRACTION | f_plane_restr0.016 | 20 | X-RAY DIFFRACTION | f_dihedral_angle_d30.66 | 191 | | | | | |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 5 Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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0.98-1.0557 | 0.1707 | 134 | 0.1478 | 2537 | 2671 | 96 | 1.0557-1.1619 | 0.1537 | 135 | 0.127 | 2591 | 2726 | 97 | 1.1619-1.33 | 0.1356 | 141 | 0.1257 | 2665 | 2806 | 99 | 1.33-1.6755 | 0.1616 | 141 | 0.1319 | 2721 | 2862 | 100 | 1.6755-17.7725 | 0.1711 | 148 | 0.1807 | 2811 | 2959 | 98 |
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