Method to determine structure: MIR / Resolution: 3.9→71.53 Å / Cor.coef. Fo:Fc: 0.752 / Cor.coef. Fo:Fc free: 0.715 / SU B: 150.225 / SU ML: 1.011 / Cross valid method: THROUGHOUT / ESU R Free: 0.948 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.31154
1960
5 %
RANDOM
Rwork
0.29938
-
-
-
obs
0.29999
37156
97.12 %
-
all
-
40304
-
-
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: 112.472 Å2
Baniso -1
Baniso -2
Baniso -3
1-
2.18 Å2
1.09 Å2
0 Å2
2-
-
2.18 Å2
0 Å2
3-
-
-
-3.27 Å2
Refinement step
Cycle: LAST / Resolution: 3.9→71.53 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
21267
0
162
0
21429
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.019
21786
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.895
1.987
29433
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
9.223
5
2703
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
31.736
22.779
1047
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
27.039
15
3879
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
24.132
15
270
X-RAY DIFFRACTION
r_chiral_restr
0.118
0.2
3294
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.021
16494
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: 3.9→4.001 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.325
125
-
Rwork
0.305
2511
-
obs
-
-
92.92 %
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
3.9327
0.3169
0.4787
3.2946
-0.4178
9.4719
-0.3225
0.0134
0.2
0.498
-0.1908
-0.2314
-0.1102
-0.1834
0.5133
0.8642
-0.2451
0.0906
1.1059
0.1316
1.3162
-1.2141
102.5212
41.5024
2
5.4461
-0.4841
1.4523
4.6781
-1.845
3.5897
0.066
-0.0555
0.6154
-0.1724
-0.1352
-0.595
-0.0068
0.514
0.0693
1.3596
-0.2556
-0.0219
0.9247
-0.1677
1.4647
-15.9171
120.8539
76.7179
3
5.0185
-2.1357
-2.6385
4.9774
0.9936
3.9928
-0.2518
-0.3369
-0.3605
0.2458
-0.2708
-0.3133
-0.1262
0.8793
0.5226
1.3981
-0.1679
-0.2423
1.2266
-0.1639
1.2812
-9.1145
92.0303
97.4437
4
3.4996
-0.029
-2.4587
2.2082
-0.4483
6.5107
0.3625
0.3568
0.305
-0.1198
0.0601
-1.0319
-0.6554
0.6676
-0.4225
1.0102
0.0091
-0.2141
1.3708
-0.0566
0.9432
15.2795
57.2513
100.8282
5
3.2933
-0.8591
-0.2619
5.526
-1.4001
3.985
0.4067
0.3425
0.3124
-0.9037
0.1135
-0.4854
-0.1057
0.5736
-0.5202
0.9075
0.0524
-0.1103
1.6096
-0.0953
1.4232
20.7193
54.4548
65.6061
6
2.3048
-0.1883
-0.6404
8.0997
0.9755
2.8607
-0.1432
0.3107
-0.0273
0.4011
0.3903
-0.6903
-0.12
0.2145
-0.2471
0.6839
0.066
-0.0346
1.6989
0.1628
1.47
21.8115
77.4435
28.9285
7
1.6388
0.704
-3.0114
6.2569
-5.3199
14.4014
0.2519
0.2053
0.8414
0.0252
-0.0505
-0.7585
-1.6603
0.9521
-0.2014
0.3021
-0.2378
0.0256
0.3353
0.2457
0.6988
-28.4536
91.8251
39.5327
8
3.7475
-3.9941
1.7664
16.4671
-3.4802
3.9898
-0.4258
-0.5642
1.3634
1.3629
0.2459
-0.8757
-1.3828
0.1452
0.1799
0.5351
-0.1166
0.0255
0.1544
-0.268
0.5737
-38.1154
95.798
70.7735
9
6.0495
-4.9035
-1.5352
11.1981
7.0749
9.0756
-0.0634
-1.1653
0.7838
1.1709
0.219
-0.9666
-0.4542
0.4126
-0.1556
0.6524
-0.3459
-0.166
0.4242
-0.0631
0.1406
-30.2836
72.1155
93.3728
10
4.589
-1.4076
-0.104
2.2566
-3.0676
16.3281
-0.1947
-0.7008
0.072
0.7584
-0.0876
-0.8133
0.5123
1.6786
0.2823
0.5352
0.0896
-0.4684
0.2765
0.0104
0.4459
-12.4019
45.7744
84.7599
11
5.9033
-4.6353
0.8225
9.4699
-4.0909
4.1003
-0.0723
0.1704
0.3664
0.2992
-0.4169
-1.8299
0.3356
1.4548
0.4892
0.1495
0.2759
-0.1848
0.8833
-0.2255
0.546
-2.676
42.1996
52.8116
12
10.1236
-4.6241
-6.8122
8.7241
4.326
7.1325
0.4683
0.6955
0.5371
-0.7682
-0.0059
-1.5066
-0.6437
1.0357
-0.4624
0.0901
-0.1344
0.1177
0.962
0.0594
0.2766
-9.9802
65.438
30.2071
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
143 - 399
2
X-RAY DIFFRACTION
2
B
147 - 399
3
X-RAY DIFFRACTION
3
C
143 - 399
4
X-RAY DIFFRACTION
4
D
147 - 399
5
X-RAY DIFFRACTION
5
E
143 - 399
6
X-RAY DIFFRACTION
6
F
147 - 399
7
X-RAY DIFFRACTION
7
A
400 - 600
8
X-RAY DIFFRACTION
8
B
400 - 600
9
X-RAY DIFFRACTION
9
C
400 - 600
10
X-RAY DIFFRACTION
10
D
400 - 600
11
X-RAY DIFFRACTION
11
E
400 - 600
12
X-RAY DIFFRACTION
12
F
400 - 600
+
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