Software | Name: CNS / Version: 1.2 / Classification: refinement |
---|
Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.95→41.22 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 1999449.36 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber / Details: BULK SOLVENT MODEL USED
| Rfactor | Num. reflection | % reflection | Selection details |
---|
Rfree | 0.239 | 1949 | 6.9 % | RANDOM |
---|
Rwork | 0.212 | - | - | - |
---|
obs | 0.212 | 28278 | 97.4 % | - |
---|
|
---|
Solvent computation | Solvent model: FLAT MODEL / Bsol: 61.5238 Å2 / ksol: 0.4 e/Å3 |
---|
Displacement parameters | Biso mean: 37.6 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -6.21 Å2 | 0 Å2 | 4.1 Å2 |
---|
2- | - | 12.51 Å2 | 0 Å2 |
---|
3- | - | - | -6.3 Å2 |
---|
|
---|
Refine analyze | | Free | Obs |
---|
Luzzati coordinate error | 0.25 Å | 0.22 Å |
---|
Luzzati d res low | - | 5 Å |
---|
Luzzati sigma a | 0.18 Å | 0.17 Å |
---|
|
---|
Refinement step | Cycle: LAST / Resolution: 1.95→41.22 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
---|
Num. atoms | 3059 | 0 | 0 | 180 | 3239 |
---|
|
---|
Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
---|
X-RAY DIFFRACTION | c_bond_d0.02 | | X-RAY DIFFRACTION | c_angle_deg1.6 | | X-RAY DIFFRACTION | c_dihedral_angle_d19.4 | | X-RAY DIFFRACTION | c_improper_angle_d1.15 | | X-RAY DIFFRACTION | c_mcbond_it3.77 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it4.78 | 2 | X-RAY DIFFRACTION | c_scbond_it6.08 | 2 | X-RAY DIFFRACTION | c_scangle_it7.9 | 2.5 | | | | | | | | |
|
---|
Refine LS restraints NCS | NCS model details: NONE |
---|
LS refinement shell | Resolution: 1.95→2.07 Å / Rfactor Rfree error: 0.015 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
---|
Rfree | 0.287 | 345 | 7.3 % |
---|
Rwork | 0.266 | 4365 | - |
---|
obs | - | - | 97.8 % |
---|
|
---|
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.topX-RAY DIFFRACTION | 4 | dna-rna_rep.param | dna-rna.top | | | | | | |
|
---|