Software | Name | Version | Classification |
---|
SCALEPACK | | data scalingPHASER | 2.8.2phasingREFMAC | 5.8.0253refinementPDB_EXTRACT | 3.27 | data extractionHKL-2000 | | data reduction | | | | | | |
|
---|
Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 355D Resolution: 1.26→34.31 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.944 / SU B: 0.736 / SU ML: 0.032 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.053 / ESU R Free: 0.055 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
| Rfactor | Num. reflection | % reflection | Selection details |
---|
Rfree | 0.2319 | 881 | 4.8 % | RANDOM |
---|
Rwork | 0.2065 | - | - | - |
---|
obs | 0.2077 | 17319 | 96.51 % | - |
---|
|
---|
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 max: 40.49 Å2 / Biso mean: 16.404 Å2 / Biso min: 10.1 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 0 Å2 | 0 Å2 | -0 Å2 |
---|
2- | - | -0 Å2 | 0 Å2 |
---|
3- | - | - | -0 Å2 |
---|
|
---|
Refinement step | Cycle: final / Resolution: 1.26→34.31 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
---|
Num. atoms | 0 | 486 | 1 | 96 | 583 |
---|
Biso mean | - | - | 14.69 | 25.64 | - |
---|
Num. residues | - | - | - | - | 24 |
---|
|
---|
Refine LS restraints | Refine-ID | Type | Dev ideal | Dev ideal target | Number |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.014 | 0.011 | 545 | X-RAY DIFFRACTION | r_bond_other_d0.002 | 0.02 | 271 | X-RAY DIFFRACTION | r_angle_refined_deg1.912 | 1.164 | 837 | X-RAY DIFFRACTION | r_angle_other_deg2.778 | 3 | 641 | X-RAY DIFFRACTION | r_chiral_restr0.074 | 0.2 | 72 | X-RAY DIFFRACTION | r_gen_planes_refined0.04 | 0.02 | 292 | X-RAY DIFFRACTION | r_gen_planes_other0.008 | 0.02 | 128 | | | | | | | |
|
---|
LS refinement shell | Resolution: 1.262→1.295 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
| Rfactor | Num. reflection | % reflection |
---|
Rfree | 0.34 | 59 | - |
---|
Rwork | 0.264 | 1034 | - |
---|
all | - | 1093 | - |
---|
obs | - | - | 80.96 % |
---|
|
---|