Software | Name | Version | Classification |
---|
CNS | 1.1 | refinementDENZO | | data reductionSCALEPACK | | data scaling | | |
|
---|
Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.82→14.98 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 295717.64 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0
| Rfactor | Num. reflection | % reflection | Selection details |
---|
Rfree | 0.218 | 1708 | 9.9 % | RANDOM |
---|
Rwork | 0.176 | - | - | - |
---|
obs | 0.176 | 17252 | 97.3 % | - |
---|
|
---|
Solvent computation | Solvent model: FLAT MODEL / Bsol: 63.6153 Å2 / ksol: 0.441062 e/Å3 |
---|
Displacement parameters | Biso mean: 12.2 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -2.11 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | 1.85 Å2 | 0 Å2 |
---|
3- | - | - | 0.25 Å2 |
---|
|
---|
Refine analyze | | Free | Obs |
---|
Luzzati coordinate error | 0.22 Å | 0.17 Å |
---|
Luzzati d res low | - | 5 Å |
---|
Luzzati sigma a | 0.12 Å | 0.1 Å |
---|
|
---|
Refinement step | Cycle: LAST / Resolution: 1.82→14.98 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
---|
Num. atoms | 1492 | 0 | 5 | 274 | 1771 |
---|
|
---|
Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
---|
X-RAY DIFFRACTION | c_bond_d0.004 | | X-RAY DIFFRACTION | c_angle_deg1.3 | | X-RAY DIFFRACTION | c_dihedral_angle_d24.6 | | X-RAY DIFFRACTION | c_improper_angle_d0.69 | | X-RAY DIFFRACTION | c_mcbond_it1.3 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.97 | 2 | X-RAY DIFFRACTION | c_scbond_it2.63 | 2 | X-RAY DIFFRACTION | c_scangle_it4.03 | 2.5 | | | | | | | | |
|
---|
LS refinement shell | Resolution: 1.82→1.93 Å / Rfactor Rfree error: 0.017 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
---|
Rfree | 0.249 | 225 | 8.9 % |
---|
Rwork | 0.216 | 2299 | - |
---|
obs | - | - | 86.8 % |
---|
|
---|
Xplor file | Refine-ID | Serial no | Param file | Topol file |
---|
X-RAY DIFFRACTION | 1 | PROTEIN_REP.PARAMPROTEIN.TOPX-RAY DIFFRACTION | 2 | WATER_REP.PARAMWATER.TOPX-RAY DIFFRACTION | 3 | ION.PARAMION.TOP | | | | | |
|
---|
Refinement | *PLUS Lowest resolution: 15 Å / % reflection Rfree: 5 % |
---|
Solvent computation | *PLUS |
---|
Displacement parameters | *PLUS |
---|
Refine LS restraints | *PLUS Refine-ID | Type | Dev ideal |
---|
X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg24.6 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.69 | | | | |
|
---|