Software | Name | Version | Classification |
---|
CNS | 1 | refinementFRAMBO | | data collectionSIEMENS | | data reductionSAINT | | data scaling | | | |
|
---|
Refinement | Resolution: 2.06→43.05 Å / Rfactor Rfree error: 0.004 / Data cutoff high absF: 8231969.37 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / Stereochemistry target values: Engh & Huber
| Rfactor | Num. reflection | % reflection | Selection details |
---|
Rfree | 0.259 | 3396 | 10 % | RANDOM |
---|
Rwork | 0.216 | - | - | - |
---|
all | - | 34118 | - | - |
---|
obs | - | 34118 | 81.7 % | - |
---|
|
---|
Solvent computation | Solvent model: FLAT MODEL / Bsol: 53.38 Å2 / ksol: 0.377 e/Å3 |
---|
Displacement parameters | Biso mean: 27.7 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 7.32 Å2 | 6.47 Å2 | 0 Å2 |
---|
2- | - | 7.32 Å2 | 0 Å2 |
---|
3- | - | - | -14.63 Å2 |
---|
|
---|
Refine analyze | | Free | Obs |
---|
Luzzati coordinate error | 0.32 Å | 0.28 Å |
---|
Luzzati d res low | - | 5 Å |
---|
Luzzati sigma a | 0.34 Å | 0.29 Å |
---|
|
---|
Refinement step | Cycle: LAST / Resolution: 2.06→43.05 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
---|
Num. atoms | 3963 | 0 | 10 | 254 | 4227 |
---|
|
---|
Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
---|
X-RAY DIFFRACTION | x_bond_d0.006 | | X-RAY DIFFRACTION | x_angle_deg1.3 | | X-RAY DIFFRACTION | c_dihedral_angle_d22.4 | | X-RAY DIFFRACTION | c_improper_angle_d0.76 | | X-RAY DIFFRACTION | c_mcbond_it1.34 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.1 | 2 | X-RAY DIFFRACTION | c_scbond_it2.03 | 2 | X-RAY DIFFRACTION | c_scangle_it2.88 | 2.5 | | | | | | | | |
|
---|
LS refinement shell | Resolution: 2→2.13 Å / Rfactor Rfree error: 0.031 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
---|
Rfree | 0.396 | 159 | 9.7 % |
---|
Rwork | 0.363 | 1482 | - |
---|
obs | - | - | 21.9 % |
---|
|
---|
Xplor file | Refine-ID | Serial no | Param file | Topol file |
---|
X-RAY DIFFRACTION | 1 | PROTEIN_REP.PAPROTEIN.TOPX-RAY DIFFRACTION | 2 | WATER_REP.PARAWATER.TOPX-RAY DIFFRACTION | 3 | ION.PARAMION.TOP | | | | | |
|
---|
Software | *PLUS Name: CNS / Version: 1 / Classification: refinement |
---|
Refine LS restraints | *PLUS Refine-ID | Type | Dev ideal |
---|
X-RAY DIFFRACTION | c_bond_d | X-RAY DIFFRACTION | c_angle_deg | X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg22.4 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.76 | | | | | | |
|
---|