Software | Name | Version | Classification |
---|
SOLVE | | phasingCNS | 1 | refinementDENZO | | data reductionSCALEPACK | | data scaling | | | |
|
---|
Refinement | Method to determine structure: MAD / Resolution: 1.7→24.54 Å / Rfactor Rfree error: 0.004 / Data cutoff high absF: 407968.26 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / Stereochemistry target values: CNS
| Rfactor | Num. reflection | % reflection | Selection details |
---|
Rfree | 0.219 | 3517 | 5 % | RANDOM |
---|
Rwork | 0.198 | - | - | - |
---|
all | - | 70877 | - | - |
---|
obs | - | 70877 | 94.3 % | - |
---|
|
---|
Solvent computation | Solvent model: FLAT MODEL / Bsol: 42.65 Å2 / ksol: 0.391 e/Å3 |
---|
Displacement parameters | Biso mean: 10.6 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -1.39 Å2 | 0 Å2 | 0.03 Å2 |
---|
2- | - | -1.94 Å2 | 0 Å2 |
---|
3- | - | - | 3.33 Å2 |
---|
|
---|
Refine analyze | | Free | Obs |
---|
Luzzati coordinate error | 0.21 Å | 0.19 Å |
---|
Luzzati d res low | - | 5 Å |
---|
Luzzati sigma a | 0.14 Å | 0.14 Å |
---|
|
---|
Refinement step | Cycle: LAST / Resolution: 1.7→24.54 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
---|
Num. atoms | 2726 | 0 | 2 | 267 | 2995 |
---|
|
---|
Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target |
---|
X-RAY DIFFRACTION | c_bond_d0.006 | | X-RAY DIFFRACTION | c_angle_deg1.4 | | X-RAY DIFFRACTION | c_dihedral_angle_d26.5 | | X-RAY DIFFRACTION | c_improper_angle_d0.8 | | X-RAY DIFFRACTION | c_mcbond_it0.16 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it0.29 | 2 | X-RAY DIFFRACTION | c_scbond_it0.21 | 2 | X-RAY DIFFRACTION | c_scangle_it0.32 | 2.5 | | | | | | | | |
|
---|
LS refinement shell | Resolution: 1.7→1.81 Å / Rfactor Rfree error: 0.012 / Total num. of bins used: 6
| Rfactor | Num. reflection | % reflection |
---|
Rfree | 0.267 | 482 | 4.7 % |
---|
Rwork | 0.243 | 9794 | - |
---|
obs | - | - | 82.6 % |
---|
|
---|
Xplor file | Refine-ID | Serial no | Param file | Topol file |
---|
X-RAY DIFFRACTION | 1 | PROTEIN_REP.PARAMPROTEIN.TOPX-RAY DIFFRACTION | 2 | WATER.PARAMWATER.TOPX-RAY DIFFRACTION | 3 | CARBOHYDRATE.PARAMCARBOHYDRATE.TOPX-RAY DIFFRACTION | 4 | ION.PARAMION.TOP | | | | | | | |
|
---|
Software | *PLUS Name: CNS / Version: 1 / Classification: refinement |
---|
Refinement | *PLUS σ(F): 0 / % reflection Rfree: 5 % / Rfactor obs: 0.198 |
---|
Solvent computation | *PLUS |
---|
Displacement parameters | *PLUS Biso mean: 10.6 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_deg26.5 | | X-RAY DIFFRACTION | c_improper_angle_d | | X-RAY DIFFRACTION | c_improper_angle_deg0.8 | | X-RAY DIFFRACTION | c_mcbond_it0.16 | 1.5 | X-RAY DIFFRACTION | c_scbond_it0.21 | 2 | X-RAY DIFFRACTION | c_mcangle_it0.29 | 2 | X-RAY DIFFRACTION | c_scangle_it0.32 | 2.5 | | | | | | | | | |
|
---|
LS refinement shell | *PLUS Rfactor Rfree: 0.267 / % reflection Rfree: 4.7 % / Rfactor Rwork: 0.243 |
---|