Software | Name | Version | Classification |
---|
SOLVE | | phasingCNS | 1 | refinementDENZO | | data reductionSCALEPACK | | data scaling | | | |
|
---|
Refinement | Method to determine structure: MAD / Resolution: 2.1→75.21 Å / Rfactor Rfree error: 0.004 / Data cutoff high absF: 1768716.76 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: CNS dictionary
| Rfactor | Num. reflection | % reflection | Selection details |
---|
Rfree | 0.242 | 3686 | 5 % | RANDOM |
---|
Rwork | 0.224 | - | - | - |
---|
obs | 0.224 | 73662 | 97.6 % | - |
---|
all | - | 73662 | - | - |
---|
|
---|
Solvent computation | Solvent model: FLAT MODEL / Bsol: 32.9268 Å2 / ksol: 0.363298 e/Å3 |
---|
Displacement parameters | Biso mean: 31.1 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 3.96 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | -5.22 Å2 | 0 Å2 |
---|
3- | - | - | 1.26 Å2 |
---|
|
---|
Refine analyze | | Free | Obs |
---|
Luzzati coordinate error | 0.3 Å | 0.27 Å |
---|
Luzzati d res low | - | 5 Å |
---|
Luzzati sigma a | 0.25 Å | 0.21 Å |
---|
|
---|
Refinement step | Cycle: LAST / Resolution: 2.1→75.21 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
---|
Num. atoms | 8370 | 0 | 36 | 412 | 8818 |
---|
|
---|
Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
---|
X-RAY DIFFRACTION | c_bond_d0.01 | | X-RAY DIFFRACTION | c_angle_deg1.4 | | X-RAY DIFFRACTION | c_dihedral_angle_d24.2 | | X-RAY DIFFRACTION | c_improper_angle_d1 | | X-RAY DIFFRACTION | c_mcbond_it1.2 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.91 | 2 | X-RAY DIFFRACTION | c_scbond_it1.92 | 2 | X-RAY DIFFRACTION | c_scangle_it2.87 | 2.5 | | | | | | | | |
|
---|
LS refinement shell | Resolution: 2.1→2.23 Å / Rfactor Rfree error: 0.014 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
---|
Rfree | 0.305 | 497 | 4.9 % |
---|
Rwork | 0.28 | 9720 | - |
---|
|
---|
Xplor file | Refine-ID | Serial no | Param file | Topol file |
---|
X-RAY DIFFRACTION | 1 | PROTEIN_REPMOD.PARAMPROTEIN_MOD.TOPX-RAY DIFFRACTION | 2 | CIS_PEPTIDE.PARAMWATER.TOPX-RAY DIFFRACTION | 3 | WATER.PARAMPOP.TOPX-RAY DIFFRACTION | 4 | ION.PARAMION.TOPX-RAY DIFFRACTION | 5 | POP.PARAM | | | | | | | | | |
|
---|
Software | *PLUS Name: CNS / Version: 1 / Classification: refinement |
---|
Refinement | *PLUS σ(F): 0 / % reflection Rfree: 5 % |
---|
Solvent computation | *PLUS |
---|
Displacement parameters | *PLUS Biso mean: 31.1 Å2 |
---|
Refine LS restraints | *PLUS Refine-ID | Type | Dev ideal | Dev ideal target |
---|
X-RAY DIFFRACTION | c_angle_deg1.4 | | X-RAY DIFFRACTION | c_dihedral_angle_d | | X-RAY DIFFRACTION | c_dihedral_angle_deg24.2 | | X-RAY DIFFRACTION | c_improper_angle_d | | X-RAY DIFFRACTION | c_improper_angle_deg1 | | X-RAY DIFFRACTION | c_mcbond_it | 1.5 | X-RAY DIFFRACTION | c_scbond_it | 2 | X-RAY DIFFRACTION | c_mcangle_it | 2 | X-RAY DIFFRACTION | c_scangle_it | 2.5 | | | | | | | | | |
|
---|
LS refinement shell | *PLUS Rfactor Rfree: 0.305 / % reflection Rfree: 4.9 % / Rfactor Rwork: 0.28 |
---|