Software | Name | Version | Classification |
---|
SBC-Collect | | data collectionHKL-3000 | | data collectionHKL-3000 | | phasingSHELX | | model buildingMLPHARE | | phasingDM | | model buildingSOLVE | | phasingRESOLVE | | model buildingPHENIX | (phenix.refine: 1.4_147)refinementHKL-3000 | | data reductionHKL-3000 | | data scalingSHELX | | phasingDM | | phasingRESOLVE | | phasing | | | | | | | | | | | | | | |
|
---|
Refinement | Method to determine structure: SAD / Resolution: 2.77→33.2 Å / SU ML: 0.31 / Isotropic thermal model: mixed / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: MLHL
| Rfactor | Num. reflection | % reflection | Selection details |
---|
Rfree | 0.223 | 184 | 4.52 % | random |
---|
Rwork | 0.175 | - | - | - |
---|
all | 0.177 | 4075 | - | - |
---|
obs | 0.177 | 4075 | 99.61 % | - |
---|
|
---|
Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 8.077 Å2 / ksol: 0.256 e/Å3 |
---|
Displacement parameters | Biso mean: 51.7 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -4.8993 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | -4.8993 Å2 | -0 Å2 |
---|
3- | - | - | 3.7544 Å2 |
---|
|
---|
Refinement step | Cycle: LAST / Resolution: 2.77→33.2 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
---|
Num. atoms | 760 | 0 | 16 | 30 | 806 |
---|
|
---|
Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
---|
X-RAY DIFFRACTION | f_bond_d0.014 | 794 | X-RAY DIFFRACTION | f_angle_d1.462 | 1075 | X-RAY DIFFRACTION | f_dihedral_angle_d20.029 | 287 | X-RAY DIFFRACTION | f_chiral_restr0.09 | 111 | X-RAY DIFFRACTION | f_plane_restr0.008 | 139 | | | | | |
|
---|
LS refinement shell | Resolution: 2.7682→33.2209 Å
| Rfactor | Num. reflection | % reflection |
---|
Rfree | 0.2227 | 184 | - |
---|
Rwork | 0.1752 | 3891 | - |
---|
obs | - | 4075 | 100 % |
---|
|
---|
Refinement TLS params. | Method: refined / Origin x: 38.1741 Å / Origin y: 7.7438 Å / Origin z: 6.5028 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
---|
T | 0.0858 Å2 | -0.0229 Å2 | 0.013 Å2 | - | 0.0387 Å2 | 0.0166 Å2 | - | - | 0.0538 Å2 |
---|
L | 1.8049 °2 | -1.4734 °2 | -0.0055 °2 | - | 1.8641 °2 | -0.6014 °2 | - | - | 1.2523 °2 |
---|
S | 0.0223 Å ° | -0.1764 Å ° | 0.1764 Å ° | -0.1845 Å ° | -0.1382 Å ° | -0.1629 Å ° | 0.0961 Å ° | 0.0626 Å ° | 0.095 Å ° |
---|
|
---|
Refinement TLS group | Selection details: Chain A |
---|