Resolution: 2.3→34.1124 Å / SU ML: 0.28 / Isotropic thermal model: overall / Cross valid method: THROUGHOUT / σ(F): 1 / Stereochemistry target values: ML / Details: Two TLS groups: chain A, chain B
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1904
1851
5.21 %
random
Rwork
0.1633
-
-
-
obs
0.1647
35497
92.95 %
-
all
-
38117
-
-
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 48.164 Å2 / ksol: 0.359 e/Å3
Displacement parameters
Biso mean: 47.1 Å2
Baniso -1
Baniso -2
Baniso -3
1-
4.6854 Å2
0 Å2
0 Å2
2-
-
4.6854 Å2
0 Å2
3-
-
-
-9.3708 Å2
Refine analyze
Luzzati coordinate error obs: 0.28 Å
Refinement step
Cycle: LAST / Resolution: 2.3→34.1124 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3444
0
57
262
3763
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.004
3561
X-RAY DIFFRACTION
f_angle_d
0.901
4810
X-RAY DIFFRACTION
f_dihedral_angle_d
15.655
1295
X-RAY DIFFRACTION
f_chiral_restr
0.063
541
X-RAY DIFFRACTION
f_plane_restr
0.003
607
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.3-2.3648
0.212
121
0.1982
2189
X-RAY DIFFRACTION
80
2.3648-2.4344
0.2705
136
0.187
2271
X-RAY DIFFRACTION
83
2.4344-2.513
0.2111
110
0.1887
2397
X-RAY DIFFRACTION
86
2.513-2.6027
0.211
145
0.1789
2415
X-RAY DIFFRACTION
88
2.6027-2.7069
0.2416
140
0.1837
2477
X-RAY DIFFRACTION
90
2.7069-2.83
0.2579
145
0.1858
2559
X-RAY DIFFRACTION
93
2.83-2.9792
0.1912
149
0.1822
2638
X-RAY DIFFRACTION
95
2.9792-3.1657
0.208
147
0.1777
2674
X-RAY DIFFRACTION
97
3.1657-3.4099
0.2009
161
0.1633
2727
X-RAY DIFFRACTION
98
3.4099-3.7527
0.1779
157
0.1464
2758
X-RAY DIFFRACTION
99
3.7527-4.2948
0.1528
150
0.1264
2783
X-RAY DIFFRACTION
99
4.2948-5.4075
0.1438
154
0.1265
2809
X-RAY DIFFRACTION
99
5.4075-34.1124
0.1673
136
0.1738
2949
X-RAY DIFFRACTION
100
Refinement TLS params.
Refine-ID: X-RAY DIFFRACTION
ID
Method
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
refined
0.9274
-0.3166
0.4293
1.2249
-0.2411
1.5698
0.0654
0.1438
-0.0094
0.0821
-0.1413
-0.1053
0.0551
0.2413
0.0756
0.1607
-0.0244
-0.0413
0.22
0.034
0.2112
48.6936
0.3382
1.4867
2
0.5842
-0.3067
-0.1209
1.9384
0.0482
0.7666
0.1278
0.1004
-0.0372
0.0336
-0.3336
0.0791
-0.1171
-0.1018
0.1507
0.196
0.0142
-0.0335
0.1711
-0.0594
0.1449
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
chainA
2
X-RAY DIFFRACTION
2
chainB
+
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