Software | Name | Version | Classification |
---|
SBC-Collect | Collectdata collectionMOLREP | | phasingREFMAC | 5.6.0117refinementHKL-3000 | | data reductionHKL-3000 | | data scaling | | | | | | |
|
---|
Refinement | Method to determine structure : MOLECULAR REPLACEMENT Starting model: PDB ENTRY 436D Resolution: 1.401→25 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.956 / SU B: 3.612 / SU ML: 0.06 / Cross valid method: THROUGHOUT / ESU R: 0.069 / ESU R Free: 0.071 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor![](img/lk-wikipe.gif) | Num. reflection | % reflection | Selection details |
---|
Rfree![](img/lk-wikipe.gif) | 0.2317 | 658 | 4.9 % | RANDOM |
---|
Rwork![](img/lk-wikipe.gif) | 0.17234 | - | - | - |
---|
all![](img/lk-wikipe.gif) | 0.18 | 13382 | - | - |
---|
obs | 0.17555 | 12724 | 97.71 % | - |
---|
|
---|
Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK |
---|
Displacement parameters | Biso mean: 27 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 3.09 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | -2.47 Å2 | 0 Å2 |
---|
3- | - | - | -0.62 Å2 |
---|
|
---|
Refinement step | Cycle: LAST / Resolution: 1.401→25 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
---|
Num. atoms | 0 | 488 | 1 | 94 | 583 |
---|
|
---|
Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target | Number |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.019 | 0.011 | 546 | X-RAY DIFFRACTION | r_bond_other_d0.003 | 0.02 | 256 | X-RAY DIFFRACTION | r_angle_refined_deg2.4 | 1.479 | 840 | X-RAY DIFFRACTION | r_angle_other_deg6.219 | 3 | 610 | X-RAY DIFFRACTION | r_chiral_restr0.327 | 0.2 | 74 | X-RAY DIFFRACTION | r_gen_planes_refined0.036 | 0.02 | 290 | X-RAY DIFFRACTION | r_gen_planes_other0.027 | 0.02 | 122 | X-RAY DIFFRACTION | r_rigid_bond_restr7.478 | 3 | 802 | X-RAY DIFFRACTION | r_sphericity_free35.672 | 5 | 20 | X-RAY DIFFRACTION | r_sphericity_bonded19.925 | 5 | 819 | | | | | | | | | | |
|
---|
LS refinement shell | Resolution: 1.401→1.438 Å / Total num. of bins used: 20
| Rfactor | Num. reflection | % reflection |
---|
Rfree | 0.273 | 58 | - |
---|
Rwork | 0.233 | 778 | - |
---|
obs | - | - | 93.83 % |
---|
|
---|