Resolution: 1.2→50 Å / Cor.coef. Fo:Fc: 0.977 / Cor.coef. Fo:Fc free: 0.972 / SU B: 1.125 / SU ML: 0.022 / Cross valid method: THROUGHOUT / ESU R Free: 0.037 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.16869
26546
5 %
RANDOM
Rwork
0.14846
-
-
-
all
0.14948
528070
-
-
obs
0.14948
501190
87.44 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parameters
Biso mean: 12.209 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.29 Å2
0 Å2
0.5 Å2
2-
-
0.05 Å2
0 Å2
3-
-
-
-0.26 Å2
Refinement step
Cycle: LAST / Resolution: 1.2→50 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
12952
0
32
1878
14862
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.013
0.022
13560
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
8849
X-RAY DIFFRACTION
r_angle_refined_deg
1.42
1.96
18490
X-RAY DIFFRACTION
r_angle_other_deg
0.97
3
21856
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.222
5
1857
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
41.544
25.632
570
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.47
15
2219
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.177
15
60
X-RAY DIFFRACTION
r_chiral_restr
0.088
0.2
2107
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.021
15657
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
2477
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
1.132
1.5
8923
X-RAY DIFFRACTION
r_mcbond_other
0.687
1.5
3698
X-RAY DIFFRACTION
r_mcangle_it
1.762
2
14251
X-RAY DIFFRACTION
r_scbond_it
2.637
3
4637
X-RAY DIFFRACTION
r_scangle_it
3.922
4.5
4211
X-RAY DIFFRACTION
r_rigid_bond_restr
1.135
3
22409
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
Refine LS restraints NCS
Ens-ID: 1 / Refine-ID: X-RAY DIFFRACTION
Dom-ID
Auth asym-ID
Number
Type
Rms dev position (Å)
Weight position
1
A
2484
MEDIUMPOSITIONAL
0.19
0.5
2
B
2484
MEDIUMPOSITIONAL
0.16
0.5
3
C
2484
MEDIUMPOSITIONAL
0.19
0.5
4
D
2484
MEDIUMPOSITIONAL
0.17
0.5
1
A
2610
LOOSEPOSITIONAL
0.29
5
2
B
2610
LOOSEPOSITIONAL
0.31
5
3
C
2610
LOOSEPOSITIONAL
0.32
5
4
D
2610
LOOSEPOSITIONAL
0.32
5
1
A
2484
MEDIUMTHERMAL
1.21
2
2
B
2484
MEDIUMTHERMAL
1.5
2
3
C
2484
MEDIUMTHERMAL
2.34
2
4
D
2484
MEDIUMTHERMAL
1.46
2
1
A
2610
LOOSETHERMAL
1.04
10
2
B
2610
LOOSETHERMAL
1.23
10
3
C
2610
LOOSETHERMAL
1.86
10
4
D
2610
LOOSETHERMAL
1.19
10
LS refinement shell
Resolution: 1.199→1.23 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.387
562
-
Rwork
0.383
10302
-
obs
-
-
24.43 %
+
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