Software | Name | Version | Classification |
---|
CNS | 1.3 | refinementXSCALE | | data scalingPHENIX | | phasingPDB_EXTRACT | 3.15 | data extraction | | | |
|
---|
Refinement | Method to determine structure: SAD / Resolution: 1.2→25.8 Å / Cross valid method: FREE R-VALUE / σ(F): 0
| Rfactor | Num. reflection | % reflection |
---|
Rfree | 0.1985 | 1891 | 9.8 % |
---|
Rwork | 0.1841 | 17236 | - |
---|
obs | - | 19127 | 99.2 % |
---|
|
---|
Solvent computation | Bsol: 43.3617 Å2 |
---|
Displacement parameters | Biso max: 60.77 Å2 / Biso mean: 16.3542 Å2 / Biso min: 7.94 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -0.417 Å2 | 0 Å2 | -2.148 Å2 |
---|
2- | - | -1.415 Å2 | 0 Å2 |
---|
3- | - | - | 1.833 Å2 |
---|
|
---|
Refinement step | Cycle: LAST / Resolution: 1.2→25.8 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
---|
Num. atoms | 0 | 500 | 40 | 171 | 711 |
---|
|
---|
Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
---|
X-RAY DIFFRACTION | c_bond_d0.004 | | X-RAY DIFFRACTION | c_angle_d0.91 | | X-RAY DIFFRACTION | c_mcbond_it0 | 1.5 | X-RAY DIFFRACTION | c_scbond_it1.119 | 2 | X-RAY DIFFRACTION | c_mcangle_it0 | 2 | X-RAY DIFFRACTION | c_scangle_it1.546 | 2.5 | | | | | | |
|
---|
LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 10 Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
---|
1.2-1.24 | 0.2729 | 190 | 0.2487 | 1682 | 1872 | 96.3 | 1.24-1.29 | 0.2742 | 175 | 0.2488 | 1717 | 1892 | 99.6 | 1.29-1.35 | 0.2779 | 179 | 0.2504 | 1733 | 1912 | 99.7 | 1.35-1.42 | 0.2565 | 211 | 0.2286 | 1686 | 1897 | 99.6 | 1.42-1.51 | 0.2168 | 213 | 0.2092 | 1714 | 1927 | 99.5 | 1.51-1.63 | 0.2074 | 184 | 0.1892 | 1738 | 1922 | 99.8 | 1.63-1.79 | 0.1991 | 156 | 0.1759 | 1749 | 1905 | 99.7 | 1.79-2.05 | 0.1995 | 166 | 0.1768 | 1747 | 1913 | 99.7 | 2.05-2.59 | 0.2061 | 225 | 0.1937 | 1703 | 1928 | 99 | 2.59-100 | 0.1606 | 192 | 0.1559 | 1767 | 1959 | 99.1 |
|
---|
Xplor file | Refine-ID | Serial no | Param file |
---|
X-RAY DIFFRACTION | 1 | bru.paramX-RAY DIFFRACTION | 2 | dna-rna_free.param | X-RAY DIFFRACTION | 3 | CNS_TOPPAR:water_rep.paramX-RAY DIFFRACTION | 4 | CNS_TOPPAR:ion.param | | |
|
---|