Resolution: 1.9→50 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.949 / SU B: 6.126 / SU ML: 0.091 / Cross valid method: THROUGHOUT / ESU R: 0.141 / ESU R Free: 0.136 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20421
936
4.2 %
RANDOM
Rwork
0.15478
-
-
-
obs
0.15681
21376
94.99 %
-
all
-
22360
-
-
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: 42.303 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.47 Å2
0.74 Å2
0 Å2
2-
-
1.47 Å2
0 Å2
3-
-
-
-2.21 Å2
Refinement step
Cycle: LAST / Resolution: 1.9→50 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2180
0
73
180
2433
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.018
0.02
2337
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
2.042
1.994
3194
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.364
5
298
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
35.476
24.842
95
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.951
15
382
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
20.062
15
12
X-RAY DIFFRACTION
r_chiral_restr
0.141
0.2
366
X-RAY DIFFRACTION
r_gen_planes_refined
0.011
0.021
1765
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: 1.9→1.949 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.296
44
-
Rwork
0.195
1184
-
obs
-
-
70.66 %
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
2.8851
-2.3936
0.3549
3.897
2.0645
2.9718
-0.2995
-0.2434
0.5277
-0.0139
0.178
-0.352
-0.4203
-0.0648
0.1215
0.3481
0.0731
0.0734
0.1644
-0.0278
0.2677
22.9599
50.8603
64.0101
2
4.4562
-1.012
-0.8689
0.9989
0.6904
0.5947
0.0182
-0.31
0.4871
0.2365
-0.0275
0.0164
-0.0167
-0.0723
0.0093
0.3324
0.0742
0.0065
0.0826
-0.0577
0.0897
27.9844
44.2821
66.7928
3
11.8001
-2.3716
-0.0452
0.7199
1.0349
4.8707
-0.3205
-0.2378
0.1553
0.1503
0.0539
0.052
0.0437
-0.3391
0.2666
0.205
0.1555
0.0816
0.1466
0.045
0.0507
23.0513
36.8446
66.4503
4
1.6578
-0.909
0.5077
1.9981
-0.3764
0.6964
-0.0193
0.1353
0.1907
-0.1884
-0.1082
-0.0676
-0.1785
0.0366
0.1275
0.0925
0.0095
-0.0307
0.0234
0.0172
0.0334
30.9734
40.7065
46.9181
5
2.7782
1.9721
-2.342
3.1949
-0.4249
2.8296
-0.0556
-0.2085
-0.1359
0.124
-0.2014
0.104
0.1596
0.1286
0.257
0.023
0.0144
0.0188
0.053
-0.002
0.03
27.1993
24.472
61.1797
6
2.3283
-1.6294
0.876
15.0352
-3.6756
3.6111
-0.1608
0.1219
0.1102
-0.3629
0.3756
0.5783
-0.3017
-0.5853
-0.2148
0.0854
0.0634
-0.0323
0.1537
0.0258
0.0648
20.5589
45.2433
45.3993
7
4.8129
-1.7784
1.2541
3.557
-2.0268
2.3178
-0.0785
0.1481
0.2554
-0.0755
0.0493
0.0636
-0.3227
-0.1346
0.0293
0.117
0.0304
-0.0249
0.0202
0.0086
0.0242
35.3884
40.1794
47.2805
8
20.9152
-2.2532
6.5025
5.5376
2.5838
9.9734
0.0305
0.5232
-0.5601
-0.6916
-0.1464
0.3237
-0.1165
-0.0826
0.1159
0.1055
0.0039
-0.0276
0.0222
-0.021
0.0324
43.3555
31.2109
42.8061
9
4.1208
1.1632
-3.4745
1.2431
-1.1816
2.9799
-0.0224
0.2568
0.0016
0.0504
0.0264
0.07
-0.0097
-0.2162
-0.0039
0.0474
0.0218
-0.028
0.034
-0.0228
0.0292
28.015
33.8038
55.4708
10
6.9379
5.5152
-3.6732
5.4813
-3.2692
8.7729
-0.534
0.0865
-0.1098
-0.2224
0.2896
-0.3778
-0.1157
0.448
0.2444
0.096
0.0078
-0.046
0.0976
-0.0411
0.1023
32.1139
43.3152
48.9103
11
0.0349
-0.0186
0.0022
0.0191
-0.0013
0.0003
-0.0621
-0.1852
0.0686
-0.0775
0.0965
-0.0761
0.0031
-0.0189
-0.0345
1.1406
-0.1979
0.082
1.2762
-0.0268
1.1448
48.9485
47.4781
45.1038
12
17.0263
5.14
-1.6623
6.7244
-0.0064
4.4659
0.1652
-0.6359
0.7618
0.084
-0.1574
-0.0223
-0.5339
0.2127
-0.0078
0.2239
0.0803
-0.0091
0.1061
-0.0116
0.0865
24.2221
51.9353
51.5242
13
0.0052
0.1007
-0.1608
5.8068
-4.6503
6.022
-0.0054
0.0307
0.0002
0.0297
0.2305
0.6631
0.1563
-0.667
-0.2252
0.0544
0.029
0.0606
0.2546
-0.0274
0.1928
14.9321
24.824
65.4641
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
11 - 36
2
X-RAY DIFFRACTION
2
A
37 - 76
3
X-RAY DIFFRACTION
3
A
77 - 90
4
X-RAY DIFFRACTION
4
A
91 - 120
5
X-RAY DIFFRACTION
5
A
121 - 140
6
X-RAY DIFFRACTION
6
A
141 - 160
7
X-RAY DIFFRACTION
7
A
161 - 179
8
X-RAY DIFFRACTION
8
A
180 - 193
9
X-RAY DIFFRACTION
9
A
194 - 212
10
X-RAY DIFFRACTION
10
A
213 - 223
11
X-RAY DIFFRACTION
11
A
224 - 239
12
X-RAY DIFFRACTION
12
A
240 - 265
13
X-RAY DIFFRACTION
13
A
266 - 297
+
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