Software | Name | Version | Classification |
---|
SBC-Collect | | data collectionSHELXD | | phasingMLPHARE | | phasingDM | | model buildingARP | | model buildingWARP | | model buildingHKL-3000 | | phasingPHENIX | (phenix.refine: 1.5_2)refinementHKL-3000 | | data reductionHKL-3000 | | data scalingDM | | phasing | | | | | | | | | | | |
|
---|
Refinement | Method to determine structure: SAD / Resolution: 1.5→33.604 Å / SU ML: 0.15 / σ(F): 0.02 / σ(I): 0 / Stereochemistry target values: ML
| Rfactor | Num. reflection | % reflection | Selection details |
---|
Rfree | 0.1853 | 1751 | 4.98 % | random |
---|
Rwork | 0.1668 | - | - | - |
---|
all | 0.1676 | 35161 | - | - |
---|
obs | 0.1676 | 35161 | 96.92 % | - |
---|
|
---|
Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 60.178 Å2 / ksol: 0.382 e/Å3 |
---|
Displacement parameters | | Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -3.2379 Å2 | -0 Å2 | 0 Å2 |
---|
2- | - | -3.2379 Å2 | -0 Å2 |
---|
3- | - | - | 6.4759 Å2 |
---|
|
---|
Refinement step | Cycle: LAST / Resolution: 1.5→33.604 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
---|
Num. atoms | 1449 | 0 | 36 | 178 | 1663 |
---|
|
---|
Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
---|
X-RAY DIFFRACTION | f_bond_d0.006 | 1588 | X-RAY DIFFRACTION | f_angle_d1.135 | 2164 | X-RAY DIFFRACTION | f_dihedral_angle_d13.565 | 570 | X-RAY DIFFRACTION | f_chiral_restr0.078 | 233 | X-RAY DIFFRACTION | f_plane_restr0.004 | 272 | | | | | |
|
---|
LS refinement shell | Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
---|
1.499-1.5525 | 0.2376 | 151 | 0.2053 | 2992 | X-RAY DIFFRACTION | 87 | 1.5525-1.6147 | 0.1984 | 171 | 0.1734 | 3148 | X-RAY DIFFRACTION | 93 | 1.6147-1.6882 | 0.2123 | 170 | 0.1629 | 3254 | X-RAY DIFFRACTION | 95 | 1.6882-1.7772 | 0.1886 | 172 | 0.1674 | 3342 | X-RAY DIFFRACTION | 97 | 1.7772-1.8885 | 0.1707 | 175 | 0.1619 | 3369 | X-RAY DIFFRACTION | 98 | 1.8885-2.0343 | 0.1705 | 198 | 0.1538 | 3402 | X-RAY DIFFRACTION | 100 | 2.0343-2.239 | 0.178 | 200 | 0.1567 | 3411 | X-RAY DIFFRACTION | 100 | 2.239-2.5629 | 0.2047 | 185 | 0.1698 | 3453 | X-RAY DIFFRACTION | 100 | 2.5629-3.2286 | 0.1985 | 167 | 0.1771 | 3474 | X-RAY DIFFRACTION | 100 | 3.2286-33.6127 | 0.156 | 162 | 0.153 | 3565 | X-RAY DIFFRACTION | 99 |
|
---|
Refinement TLS params. | Method: refined / Origin x: 12.1017 Å / Origin y: 16.0684 Å / Origin z: 19.6659 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
---|
T | 0.1212 Å2 | -0.0234 Å2 | 0.0043 Å2 | - | 0.0981 Å2 | -0.0221 Å2 | - | - | 0.0995 Å2 |
---|
L | 1.3792 °2 | 0.0344 °2 | 0.0686 °2 | - | 0.4183 °2 | -0.3581 °2 | - | - | 0.8617 °2 |
---|
S | 0.0101 Å ° | -0.049 Å ° | 0.042 Å ° | 0.0927 Å ° | -0.0201 Å ° | -0.0041 Å ° | -0.0882 Å ° | -0.0235 Å ° | 0.0114 Å ° |
---|
|
---|
Refinement TLS group | Selection details: chain A |
---|