Resolution: 2.35→27.85 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.915 / SU B: 24.882 / SU ML: 0.273 / Isotropic thermal model: ISOTROPIC / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.685 / ESU R Free: 0.304 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.26586
344
4.6 %
RANDOM
Rwork
0.19836
-
-
-
obs
0.20167
7166
95.79 %
-
all
-
7166
-
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parameters
Biso mean: 59.308 Å2
Baniso -1
Baniso -2
Baniso -3
1-
2.25 Å2
0 Å2
0 Å2
2-
-
-3.03 Å2
-0 Å2
3-
-
-
0.78 Å2
Refinement step
Cycle: LAST / Resolution: 2.35→27.85 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1568
0
13
14
1595
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.014
0.019
1610
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.733
1.947
2177
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.434
5
190
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.213
22.471
85
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
17.619
15
279
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
16.557
15
21
X-RAY DIFFRACTION
r_chiral_restr
0.109
0.2
242
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.02
1226
X-RAY DIFFRACTION
r_gen_planes_other
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
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
X-RAY DIFFRACTION
r_scbond_it
X-RAY DIFFRACTION
r_scangle_it
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 2.354→2.415 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.335
27
-
Rwork
0.237
522
-
obs
-
-
96.65 %
Refinement TLS params.
Method: refined / Refine-ID: X-RAY DIFFRACTION
ID
L11 (°2)
L12 (°2)
L13 (°2)
L22 (°2)
L23 (°2)
L33 (°2)
S11 (Å °)
S12 (Å °)
S13 (Å °)
S21 (Å °)
S22 (Å °)
S23 (Å °)
S31 (Å °)
S32 (Å °)
S33 (Å °)
T11 (Å2)
T12 (Å2)
T13 (Å2)
T22 (Å2)
T23 (Å2)
T33 (Å2)
Origin x (Å)
Origin y (Å)
Origin z (Å)
1
7.0952
-3.0997
-3.6898
10.4893
1.0607
5.014
0.0583
-0.0402
-0.7666
0.1877
-0.1825
-0.8398
-0.0894
0.34
0.1243
0.2466
0.0186
-0.0887
0.2135
-0.0262
0.2888
11.6576
104.0545
86.1248
2
4.4918
-0.974
-0.1733
7.9334
-1.8829
3.5803
0.553
0.9908
0.9647
-0.652
-0.4251
-1.0071
0.269
0.1504
-0.1279
0.2767
0.1091
0.1263
0.5057
0.2055
0.39
15.5359
128.879
85.0654
3
5.3272
0.4107
0.3673
1.8735
0.1308
1.5771
0.4795
0.2345
1.0137
-0.0987
-0.3094
-0.1326
0.1074
0.0669
-0.1701
0.214
0.0596
0.1503
0.2201
0.0768
0.2888
6.6049
131.4827
92.1651
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
94 - 143
2
X-RAY DIFFRACTION
2
A
144 - 180
3
X-RAY DIFFRACTION
3
A
181 - 284
+
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