Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.66→38.78 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.951 / SU B: 3.416 / SU ML: 0.059 / Cross valid method: THROUGHOUT / ESU R: 0.088 / ESU R Free: 0.088 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21816
2505
2.2 %
RANDOM
Rwork
0.19334
-
-
-
obs
0.19388
110807
99.39 %
-
all
-
111464
-
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parameters
Biso mean: 29.357 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0 Å2
0 Å2
0 Å2
2-
-
0 Å2
0 Å2
3-
-
-
0 Å2
Refinement step
Cycle: LAST / Resolution: 1.66→38.78 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
5561
0
52
701
6314
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.006
0.019
5716
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.095
1.978
7779
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.189
5
753
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.115
24.017
234
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.626
15
923
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
16.327
15
45
X-RAY DIFFRACTION
r_chiral_restr
0.072
0.2
926
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.021
4295
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
1.806
1.5
3726
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
2.781
2
5948
X-RAY DIFFRACTION
r_scbond_it
3.754
3
1986
X-RAY DIFFRACTION
r_scangle_it
5.447
4.5
1823
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 1.66→1.706 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.27
166
-
Rwork
0.276
8092
-
obs
-
-
99.39 %
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
4.258
-0.4597
1.3528
0.6139
-1.6285
4.3288
0.3474
0.0562
-0.3875
-0.2627
-0.0483
0.1154
0.68
0.1145
-0.2991
0.27
0.0646
-0.0762
0.3006
-0.0566
0.222
61.2855
123.1277
116.3788
2
4.1636
0.9151
-2.2088
0.8124
-1.0846
1.7603
-0.1592
0.3721
-0.1936
0.1727
0.094
0.01
-0.1123
-0.2181
0.0652
0.1824
0.0054
0.0627
0.2397
-0.0824
0.1735
59.7627
127.7682
127.5694
3
0.4207
0.0082
-0.1473
0.249
0.1243
0.1399
0.0108
-0.0183
-0.0138
-0.0213
-0.032
0.0178
-0.0139
-0.0794
0.0212
0.1828
0.0487
0.0211
0.2236
-0.0026
0.1947
78.2588
125.5164
124.5721
4
2.1427
-0.5367
-0.4206
0.382
0.0361
0.1027
-0.1136
-0.0863
0.0014
0.1169
0.0916
-0.0354
0.0003
-0.0044
0.022
0.2133
0.0834
0.0334
0.2314
0.0187
0.1819
102.6579
114.8342
144.063
5
0.6584
-0.6084
-0.0759
0.6041
-0.0074
0.1716
-0.0784
-0.0251
0.1196
0.059
0.0677
-0.1036
0.0143
-0.0524
0.0106
0.2046
0.0618
0.0218
0.2166
0.013
0.2284
102.1654
122.0429
137.9604
6
0.4568
0.2138
-0.1844
0.1174
-0.0809
0.179
-0.0579
0.0595
-0.0377
-0.0408
0.0054
-0.0581
0.0334
-0.0585
0.0525
0.2076
0.0508
0.0509
0.2227
-0.0028
0.2115
85.593
115.424
113.127
7
0.1298
-0.3212
-0.2216
0.9605
0.1523
1.4864
0.0052
0.0122
-0.0136
0.0242
-0.0768
0.0025
-0.1082
-0.0968
0.0716
0.1648
0.0442
0.0403
0.2707
-0.0131
0.2076
73.725
127.5856
133.4056
8
1.2706
-0.2587
0.3898
0.0614
0.0271
2.1941
0.0494
0.1901
-0.1588
0.0148
-0.0376
0.0419
-0.0123
0.005
-0.0118
0.2107
0.0534
0.0428
0.2343
-0.0075
0.2056
79.4417
116.9996
116.2368
9
0.207
-0.5646
-0.6076
1.5716
1.6903
1.8267
0.1876
0.0059
0.0043
-0.5973
-0.12
-0.0118
-0.6308
-0.0832
-0.0676
0.3348
0.1212
0.0159
0.2641
-0.0643
0.1617
87.6483
155.6186
131.679
10
2.0251
3.4743
-0.2375
6.5912
-1.4459
2.0573
0.1021
-0.1437
0.0641
0.4201
-0.0707
0.1664
-0.6732
-0.5443
-0.0315
0.3438
0.2904
-0.0158
0.2745
-0.0302
0.1597
76.4732
154.4138
122.0613
11
0.5873
0.2427
-0.0142
0.2326
0.1481
0.1803
0.0675
0.0002
0.0903
-0.0448
-0.0411
0.0198
-0.0958
-0.0453
-0.0263
0.2109
0.0666
0.0341
0.1949
0.0254
0.2039
89.4564
141.3803
119.2228
12
1.7645
-1.8208
-2.4486
1.8937
2.5185
3.4968
0.4188
0.3606
0.0732
-0.4022
-0.3367
-0.1203
-0.6518
-0.6747
-0.0821
0.321
0.1974
0.0313
0.4265
0.045
0.1492
95.5724
129.2497
89.1397
13
2.1409
-0.7425
-2.1042
0.2764
0.7255
2.0761
-0.1589
0.6906
-0.4265
0.1057
-0.2668
0.15
0.1092
-0.6959
0.4257
0.2978
0.0714
0.0333
0.4278
-0.1144
0.2102
91.7201
125.0323
95.7438
14
0.4316
-0.0957
-0.035
0.3494
0.549
0.9151
0.0848
-0.0239
-0.0256
-0.0257
-0.0059
-0.0782
0.0027
-0.0041
-0.0789
0.2098
0.029
0.0296
0.1962
0.0305
0.1905
104.0364
135.8282
120.9183
15
0.2156
0.0383
-0.1605
0.0313
0.0372
0.3125
0.029
-0.0038
0.0002
-0.0236
-0.0041
-0.0047
-0.0517
0.0282
-0.0249
0.2107
0.0653
0.0443
0.2008
0.0251
0.217
96.533
137.0209
118.9533
16
6.3584
4.2863
-3.553
4.7955
-9.0272
25.0625
1.5346
1.1454
-0.861
0.8729
0.4724
0.1439
-0.3528
0.5152
-2.007
0.3652
0.295
-0.2566
0.2642
-0.2813
0.3918
104.2091
134.7202
140.3725
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
3 - 17
2
X-RAY DIFFRACTION
2
A
18 - 34
3
X-RAY DIFFRACTION
3
A
35 - 121
4
X-RAY DIFFRACTION
4
A
122 - 164
5
X-RAY DIFFRACTION
5
A
165 - 222
6
X-RAY DIFFRACTION
6
A
223 - 328
7
X-RAY DIFFRACTION
7
A
329 - 347
8
X-RAY DIFFRACTION
8
A
348 - 375
9
X-RAY DIFFRACTION
9
B
503 - 521
10
X-RAY DIFFRACTION
10
B
522 - 543
11
X-RAY DIFFRACTION
11
B
544 - 620
12
X-RAY DIFFRACTION
12
B
621 - 663
13
X-RAY DIFFRACTION
13
B
664 - 706
14
X-RAY DIFFRACTION
14
B
707 - 752
15
X-RAY DIFFRACTION
15
B
753 - 868
16
X-RAY DIFFRACTION
16
B
869 - 878
+
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