Software | Name | Version | Classification |
---|
HKL-2000 | | data collectionPHASES | | phasingPHENIX | (phenix.refine: 1.7.3_928)refinementHKL-2000 | | data reductionHKL-2000 | | data scaling | | | | | |
|
---|
Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.37→44.446 Å / SU ML: 0.09 / σ(F): 1.35 / Phase error: 12.96 / Stereochemistry target values: ML
| Rfactor | Num. reflection | % reflection |
---|
Rfree | 0.1495 | 9324 | 4.96 % |
---|
Rwork | 0.1244 | - | - |
---|
obs | 0.1257 | 187895 | 99.98 % |
---|
|
---|
Solvent computation | Shrinkage radii: 0.8 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL |
---|
Displacement parameters | | Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -0.1894 Å2 | 0 Å2 | -0.0301 Å2 |
---|
2- | - | 1.0945 Å2 | -0 Å2 |
---|
3- | - | - | 0.4201 Å2 |
---|
|
---|
Refinement step | Cycle: LAST / Resolution: 1.37→44.446 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
---|
Num. atoms | 7410 | 0 | 2 | 1689 | 9101 |
---|
|
---|
Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
---|
X-RAY DIFFRACTION | f_bond_d0.008 | 7809 | X-RAY DIFFRACTION | f_angle_d1.275 | 10709 | X-RAY DIFFRACTION | f_dihedral_angle_d12.003 | 2778 | X-RAY DIFFRACTION | f_chiral_restr0.092 | 1161 | X-RAY DIFFRACTION | f_plane_restr0.007 | 1445 | | | | | |
|
---|
LS refinement shell | Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
---|
1.37-1.419 | 0.1763 | 910 | 0.1346 | 17773 | X-RAY DIFFRACTION | 100 | 1.419-1.4758 | 0.1592 | 1006 | 0.1158 | 17700 | X-RAY DIFFRACTION | 100 | 1.4758-1.543 | 0.1599 | 918 | 0.1129 | 17823 | X-RAY DIFFRACTION | 100 | 1.543-1.6243 | 0.1475 | 929 | 0.1061 | 17807 | X-RAY DIFFRACTION | 100 | 1.6243-1.7261 | 0.1525 | 898 | 0.11 | 17837 | X-RAY DIFFRACTION | 100 | 1.7261-1.8593 | 0.1418 | 981 | 0.1121 | 17758 | X-RAY DIFFRACTION | 100 | 1.8593-2.0465 | 0.1406 | 890 | 0.1143 | 17943 | X-RAY DIFFRACTION | 100 | 2.0465-2.3426 | 0.15 | 901 | 0.1236 | 17854 | X-RAY DIFFRACTION | 100 | 2.3426-2.9513 | 0.1551 | 902 | 0.1388 | 17975 | X-RAY DIFFRACTION | 100 | 2.9513-44.4692 | 0.1438 | 989 | 0.135 | 18101 | X-RAY DIFFRACTION | 100 |
|
---|