Software | Name | Version | Classification |
---|
HKL-2000 | | data collectionSCALEPACK | | data scalingSOLVE | | phasingSHARP | | phasingCNS | 1.1 | refinementHKL-2000 | | data reduction | | | | | |
|
---|
Refinement | Method to determine structure: MAD / Resolution: 2.62→15 Å / Isotropic thermal model: Isotropic / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / Stereochemistry target values: Engh & Huber
| Rfactor | Num. reflection | % reflection | Selection details |
---|
Rfree | 0.273 | 681 | 6.5 % | random |
---|
Rwork | 0.235 | - | - | - |
---|
all | - | 10576 | - | - |
---|
obs | - | 10472 | 99.2 % | - |
---|
|
---|
Solvent computation | Solvent model: throughout / Bsol: 41.1 Å2 / ksol: 0.32 e/Å3 |
---|
Displacement parameters | Biso mean: 51.82 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -7.8 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | 4.4 Å2 | 0 Å2 |
---|
3- | - | - | 3.4 Å2 |
---|
|
---|
Refine analyze | | Free | Obs |
---|
Luzzati coordinate error | 0.456 Å | 0.363 Å |
---|
Luzzati d res low | - | 5 Å |
---|
Luzzati sigma a | 0.494 Å | 0.331 Å |
---|
|
---|
Refinement step | Cycle: LAST / Resolution: 2.62→15 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
---|
Num. atoms | 2513 | 0 | 0 | 107 | 2620 |
---|
|
---|
Refine LS restraints | Refine-ID | Type | Dev ideal |
---|
X-RAY DIFFRACTION | c_bond_d0.011 | X-RAY DIFFRACTION | c_angle_deg1.42 | X-RAY DIFFRACTION | c_dihedral_angle_d23.869 | X-RAY DIFFRACTION | c_improper_angle_d0.952 | X-RAY DIFFRACTION | c_mcbond_it1.7 | X-RAY DIFFRACTION | c_mcangle_it2.95 | X-RAY DIFFRACTION | c_scbond_it2.16 | X-RAY DIFFRACTION | c_scangle_it3.35 | | | | | | | | |
|
---|
Refine LS restraints NCS | NCS model details: RESTRAINT FOR MAIN CHAIN / Weight position: 3 |
---|
LS refinement shell | Resolution: 2.62→2.82 Å
| Rfactor | Num. reflection | % reflection |
---|
Rfree | 0.334 | 88 | 4.3 % |
---|
Rwork | 0.293 | 1887 | - |
---|
obs | - | 1975 | 96.3 % |
---|
|
---|
Xplor file | Serial no: 1 / Param file: protein_rep.param / Topol file: protein.top |
---|
Refinement | *PLUS Lowest resolution: 15 Å |
---|
Solvent computation | *PLUS |
---|
Displacement parameters | *PLUS |
---|
Refine LS restraints | *PLUS Refine-ID | Type | Dev ideal |
---|
X-RAY DIFFRACTION | c_angle_deg1.4 | X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg23.869 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.952 | | | | | |
|
---|