BIOMOLECULE: THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT WHICH CONSISTS OF 2 CHAIN(S). ...BIOMOLECULE: THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT WHICH CONSISTS OF 2 CHAIN(S). THE BIOLOGICAL UNIT IS UNKNOWN.
Method to determine structure: SAS / Resolution: 2.3→37.932 Å / Cor.coef. Fo:Fc: 0.94 / Cor.coef. Fo:Fc free: 0.92 / WRfactor Rfree: 0.266 / WRfactor Rwork: 0.228 / SU B: 6.057 / SU ML: 0.145 / SU R Cruickshank DPI: 0.225 / Cross valid method: THROUGHOUT / ESU R: 0.225 / ESU R Free: 0.2 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2578
1450
5.16 %
Thin shells
Rwork
0.2228
-
-
-
all
0.225
-
-
-
obs
0.22461
28102
89.468 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL PLUS MASK
Displacement parameters
Biso mean: 44.002 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.283 Å2
0.642 Å2
0 Å2
2-
-
1.283 Å2
0 Å2
3-
-
-
-1.925 Å2
Refinement step
Cycle: LAST / Resolution: 2.3→37.932 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2696
0
8
17
2721
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.013
0.022
2754
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
2525
X-RAY DIFFRACTION
r_angle_refined_deg
1.153
1.964
3726
X-RAY DIFFRACTION
r_angle_other_deg
0.683
3
5835
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.755
5
327
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
31.183
24.825
143
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.645
15
488
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
11.053
15
14
X-RAY DIFFRACTION
r_chiral_restr
0.068
0.2
412
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
3045
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
577
X-RAY DIFFRACTION
r_nbd_refined
0.201
0.2
413
X-RAY DIFFRACTION
r_nbd_other
0.169
0.2
2322
X-RAY DIFFRACTION
r_nbtor_refined
0.18
0.2
1310
X-RAY DIFFRACTION
r_nbtor_other
0.079
0.2
1712
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.102
0.2
52
X-RAY DIFFRACTION
r_xyhbond_nbd_other
0.053
0.2
1
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.248
0.2
24
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.204
0.2
61
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.134
0.2
4
X-RAY DIFFRACTION
r_mcbond_it
2.216
2
1693
X-RAY DIFFRACTION
r_mcbond_other
0.422
2
666
X-RAY DIFFRACTION
r_mcangle_it
3.417
3
2657
X-RAY DIFFRACTION
r_mcangle_other
1.912
3
2230
X-RAY DIFFRACTION
r_scbond_it
1.914
2
1218
X-RAY DIFFRACTION
r_scbond_other
0.559
2
2318
X-RAY DIFFRACTION
r_scangle_it
3.141
3
1069
X-RAY DIFFRACTION
r_scangle_other
1.44
3
3605
LS refinement shell
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Num. reflection all
% reflection obs (%)
2.3-2.36
0.415
58
0.294
848
2287
39.615
2.36-2.424
0.291
58
0.295
1185
2234
55.64
2.424-2.494
0.339
87
0.301
1467
2148
72.346
2.494-2.57
0.337
87
0.289
1751
2111
87.068
2.57-2.654
0.307
87
0.285
1888
2032
97.195
2.654-2.747
0.363
116
0.283
1843
1969
99.492
2.747-2.85
0.263
87
0.279
1853
1940
100
2.85-2.966
0.329
116
0.273
1733
1849
100
2.966-3.097
0.329
87
0.26
1668
1755
100
3.097-3.247
0.296
87
0.238
1618
1705
100
3.247-3.421
0.26
87
0.212
1531
1618
100
3.421-3.627
0.261
58
0.224
1473
1531
100
3.627-3.875
0.253
87
0.201
1368
1455
100
3.875-4.181
0.22
58
0.181
1280
1338
100
4.181-4.575
0.189
87
0.161
1173
1260
100
4.575-5.106
0.189
58
0.16
1091
1149
100
5.106-5.878
0.256
29
0.214
979
1008
100
5.878-7.156
0.258
58
0.234
821
879
100
7.156-9.945
0.252
29
0.209
674
703
100
9.945-37.932
0.205
29
0.283
408
439
99.544
+
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