Resolution: 2.4→63.72 Å / Cor.coef. Fo:Fc: 0.936 / Cor.coef. Fo:Fc free: 0.895 / SU B: 7.078 / SU ML: 0.172 / Cross valid method: THROUGHOUT / ESU R: 0.415 / ESU R Free: 0.263 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2489
1124
3.1 %
RANDOM
Rwork
0.19245
-
-
-
obs
0.19424
34897
99.99 %
-
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: 20.931 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.81 Å2
0 Å2
0 Å2
2-
-
2.11 Å2
0 Å2
3-
-
-
-1.3 Å2
Refinement step
Cycle: LAST / Resolution: 2.4→63.72 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
6439
0
5
187
6631
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.017
0.022
6622
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
4635
X-RAY DIFFRACTION
r_angle_refined_deg
1.579
1.971
9013
X-RAY DIFFRACTION
r_angle_other_deg
0.919
3
11239
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.407
5
832
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.327
22.721
294
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
16.225
15
1063
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
16.207
15
56
X-RAY DIFFRACTION
r_chiral_restr
0.093
0.2
956
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.021
7474
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
1392
X-RAY DIFFRACTION
r_nbd_refined
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
X-RAY DIFFRACTION
r_xyhbond_nbd_other
X-RAY DIFFRACTION
r_metal_ion_refined
X-RAY DIFFRACTION
r_metal_ion_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
X-RAY DIFFRACTION
r_symmetry_hbond_other
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
X-RAY DIFFRACTION
r_symmetry_metal_ion_other
X-RAY DIFFRACTION
r_mcbond_it
0.867
1.5
4112
X-RAY DIFFRACTION
r_mcbond_other
0.176
1.5
1658
X-RAY DIFFRACTION
r_mcangle_it
1.693
2
6613
X-RAY DIFFRACTION
r_scbond_it
2.606
3
2510
X-RAY DIFFRACTION
r_scangle_it
4.31
4.5
2400
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 2.401→2.463 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.288
77
-
Rwork
0.245
2551
-
obs
-
-
100 %
+
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