Software | Name | Version | Classification |
---|
DENZO | | data reductionSCALEPACK | | data scalingMLPHARE | | phasingCNS | 0.9 | refinement | | | |
|
---|
Refinement | Method to determine structure: MIR / Resolution: 2.4→35 Å / Rfactor Rfree error: 0.01 / Data cutoff high absF: 708822.74 / 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 | 0.272 | 740 | 14.9 % | RANDOM |
---|
Rwork | 0.223 | - | - | - |
---|
obs | 0.223 | 4973 | 93.9 % | - |
---|
all | - | 4973 | - | - |
---|
|
---|
Solvent computation | Solvent model: FLAT MODEL / Bsol: 42.75 Å2 / ksol: 0.378 e/Å3 |
---|
Displacement parameters | Biso mean: 43.7 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 0.21 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | 0.21 Å2 | 0 Å2 |
---|
3- | - | - | -0.42 Å2 |
---|
|
---|
Refine analyze | | Free | Obs |
---|
Luzzati coordinate error | 0.38 Å | 0.3 Å |
---|
Luzzati d res low | - | 5 Å |
---|
Luzzati sigma a | 0.32 Å | 0.27 Å |
---|
|
---|
Refinement step | Cycle: LAST / Resolution: 2.4→35 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
---|
Num. atoms | 879 | 0 | 10 | 28 | 917 |
---|
|
---|
Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
---|
X-RAY DIFFRACTION | c_bond_d0.007 | | X-RAY DIFFRACTION | c_angle_deg1.24 | | X-RAY DIFFRACTION | c_dihedral_angle_d24.5 | | X-RAY DIFFRACTION | c_improper_angle_d0.68 | | X-RAY DIFFRACTION | c_mcbond_it2.28 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it3.44 | 2 | X-RAY DIFFRACTION | c_scbond_it3.86 | 2 | X-RAY DIFFRACTION | c_scangle_it5.01 | 2.5 | | | | | | | | |
|
---|
LS refinement shell | Resolution: 2.4→2.55 Å / Rfactor Rfree error: 0.032 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
---|
Rfree | 0.321 | 102 | 14.2 % |
---|
Rwork | 0.271 | 615 | - |
---|
obs | - | - | 84 % |
---|
|
---|
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 | | | X-RAY DIFFRACTION | 5 | | | | | | | | |
|
---|
Software | *PLUS Name: CNS / Version: 0.9 / Classification: refinement |
---|
Refinement | *PLUS Lowest resolution: 35 Å / σ(F): 0 / % reflection Rfree: 14.9 % |
---|
Solvent computation | *PLUS |
---|
Displacement parameters | *PLUS Biso mean: 43.7 Å2 |
---|
Refine LS restraints | *PLUS Refine-ID | Type | Dev ideal | Dev ideal target |
---|
X-RAY DIFFRACTION | c_dihedral_angle_d | | X-RAY DIFFRACTION | c_dihedral_angle_deg24.5 | | X-RAY DIFFRACTION | c_improper_angle_d | | X-RAY DIFFRACTION | c_improper_angle_deg0.68 | | 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: 0.321 / % reflection Rfree: 14.2 % / Rfactor Rwork: 0.271 |
---|