Software | Name | Version | Classification |
---|
CNS | 1.1 | refinementHKL-2000 | | data reductionSCALEPACK | | data scalingSOLVE | | phasingRESOLVE | | phasing | | | | |
|
---|
Refinement | Method to determine structure: SAD / Resolution: 2.05→24.63 Å / Rfactor Rfree error: 0.003 / Data cutoff high absF: 534076.69 / Data cutoff high rms absF: 534076.69 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 2 / Stereochemistry target values: Engh & Huber
| Rfactor | Num. reflection | % reflection | Selection details |
---|
Rfree | 0.246 | 6458 | 3.9 % | RANDOM |
---|
Rwork | 0.209 | - | - | - |
---|
obs | 0.209 | 164607 | 81.2 % | - |
---|
|
---|
Solvent computation | Solvent model: FLAT MODEL / Bsol: 63.8403 Å2 / ksol: 0.360776 e/Å3 |
---|
Displacement parameters | Biso mean: 45.7 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 1.87 Å2 | 0 Å2 | -4.4 Å2 |
---|
2- | - | 8.78 Å2 | 0 Å2 |
---|
3- | - | - | -10.65 Å2 |
---|
|
---|
Refine analyze | | Free | Obs |
---|
Luzzati coordinate error | 0.3 Å | 0.25 Å |
---|
Luzzati d res low | - | 5 Å |
---|
Luzzati sigma a | 0.33 Å | 0.27 Å |
---|
|
---|
Refinement step | Cycle: LAST / Resolution: 2.05→24.63 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
---|
Num. atoms | 10531 | 0 | 0 | 560 | 11091 |
---|
|
---|
Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
---|
X-RAY DIFFRACTION | c_bond_d0.006 | | X-RAY DIFFRACTION | c_angle_deg1.2 | | X-RAY DIFFRACTION | c_dihedral_angle_d22.1 | | X-RAY DIFFRACTION | c_improper_angle_d0.73 | | X-RAY DIFFRACTION | c_mcbond_it1.4 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.28 | 2 | X-RAY DIFFRACTION | c_scbond_it2.03 | 2 | X-RAY DIFFRACTION | c_scangle_it3.08 | 2.5 | | | | | | | | |
|
---|
LS refinement shell | Resolution: 2.05→2.18 Å / Rfactor Rfree error: 0.01 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
---|
Rfree | 0.298 | 808 | 4 % |
---|
Rwork | 0.281 | 19497 | - |
---|
obs | - | - | 60 % |
---|
|
---|
Xplor file | Refine-ID | Serial no | Param file | Topol file |
---|
X-RAY DIFFRACTION | 1 | PROTEIN_REP.PARAMPROTEIN.TOPX-RAY DIFFRACTION | 2 | WATER_REP.PARAMWATER.TOP | | | |
|
---|
Refinement | *PLUS Lowest resolution: 30 Å / % reflection Rfree: 4 % / Rfactor Rfree: 0.25 |
---|
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_deg22.1 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.73 | | | | |
|
---|
LS refinement shell | *PLUS Lowest resolution: 2.12 Å |
---|