Resolution: 1.32→46.77 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.968 / SU B: 1.786 / SU ML: 0.033 / Cross valid method: THROUGHOUT / ESU R: 0.052 / ESU R Free: 0.05 / 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
0.18915
5549
5 %
RANDOM
Rwork
0.16015
-
-
-
obs
0.1616
106115
94.59 %
-
Solvent computation
Ion probe radii: 1.1 Å / Shrinkage radii: 1.1 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parameters
Biso mean: 22.148 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.74 Å2
-0 Å2
0 Å2
2-
-
0.5 Å2
-0 Å2
3-
-
-
0.24 Å2
Refinement step
Cycle: LAST / Resolution: 1.32→46.77 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3613
0
1
330
3944
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.017
0.018
3695
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
3501
X-RAY DIFFRACTION
r_angle_refined_deg
1.71
1.873
5011
X-RAY DIFFRACTION
r_angle_other_deg
1.053
2.853
8137
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.926
5
473
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
39.115
26.071
140
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
10.836
15
631
X-RAY DIFFRACTION
r_chiral_restr
0.118
0.2
593
X-RAY DIFFRACTION
r_gen_planes_refined
0.009
0.02
4112
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
740
X-RAY DIFFRACTION
r_mcbond_it
1.969
1.938
1901
X-RAY DIFFRACTION
r_mcbond_other
1.968
1.937
1900
X-RAY DIFFRACTION
r_mcangle_it
2.536
2.917
2368
X-RAY DIFFRACTION
r_mcangle_other
2.536
2.919
2369
X-RAY DIFFRACTION
r_scbond_it
2.79
2.34
1794
X-RAY DIFFRACTION
r_scbond_other
2.789
2.341
1795
X-RAY DIFFRACTION
r_scangle_other
3.37
3.338
2643
X-RAY DIFFRACTION
r_long_range_B_refined
3.651
24.359
3792
X-RAY DIFFRACTION
r_long_range_B_other
3.628
24.086
3715
X-RAY DIFFRACTION
r_rigid_bond_restr
3.228
3
7196
LS refinement shell
Resolution: 1.32→1.354 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.266
341
-
Rwork
0.213
6472
-
obs
-
-
78.84 %
+
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