Resolution: 1.77→30 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.959 / SU B: 4.901 / SU ML: 0.07 / Isotropic thermal model: isotropic / Cross valid method: THROUGHOUT / ESU R: 0.115 / ESU R Free: 0.107 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.185
2205
5 %
RANDOM
Rwork
0.154
-
-
-
obs
0.155
41524
99.4 %
-
all
-
41524
-
-
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: 29.095 Å2
Baniso -1
Baniso -2
Baniso -3
1-
2.82 Å2
-0 Å2
-0 Å2
2-
-
-0.43 Å2
0 Å2
3-
-
-
-2.38 Å2
Refinement step
Cycle: LAST / Resolution: 1.77→30 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3637
0
5
603
4245
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.01
0.022
3718
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
2534
X-RAY DIFFRACTION
r_angle_refined_deg
1.383
1.98
5065
X-RAY DIFFRACTION
r_angle_other_deg
0.858
3
6232
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
3.529
5
496
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
31.78
24.211
152
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
10.316
15
661
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
10.69
15
26
X-RAY DIFFRACTION
r_chiral_restr
0.084
0.2
581
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.021
4244
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
712
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
0.719
1.5
2395
X-RAY DIFFRACTION
r_mcbond_other
0.223
1.5
962
X-RAY DIFFRACTION
r_mcangle_it
1.273
2
3886
X-RAY DIFFRACTION
r_scbond_it
2.12
3
1323
X-RAY DIFFRACTION
r_scangle_it
3.612
4.5
1179
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 1.77→1.82 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.262
164
-
Rwork
0.229
2912
-
obs
-
-
95.83 %
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
1.404
0.0491
0.5987
2.4001
-1.3708
2.8106
-0.0096
0.0981
0.1385
-0.0958
-0.1108
-0.1445
-0.0593
0.2017
0.1204
0.0336
-0.0035
0.0225
0.0623
0.0084
0.1027
27.923
67.5135
16.2993
2
0.8915
0.0479
0.1141
1.4618
-0.847
2.1328
0.0099
-0.077
0.0411
-0.0189
0.0268
0.0559
0.0062
-0.185
-0.0367
0.0007
0.0001
0.0029
0.0582
-0.0171
0.0555
14.7595
61.9597
26.824
3
1.2759
0.485
0.72
0.5976
0.4239
4.0491
-0.0111
0.0199
-0.0454
-0.1358
0.0525
0.0107
0.1675
-0.0353
-0.0414
0.059
-0.0044
-0.0141
0.0655
-0.0009
0.1033
9.2963
56.0704
11.174
4
7.5751
-0.8469
0.4096
2.7906
-2.049
5.3653
-0.0888
0.9398
0.1362
-0.6097
0.0421
-0.315
0.5059
0.4631
0.0467
0.1856
-0.0467
0.0313
0.223
-0.0323
0.0864
25.3478
63.9318
2.6745
5
1.7929
-0.1858
1.3802
2.0705
-1.1479
3.8159
-0.0423
-0.1333
0.0918
0.2
-0.0889
-0.1787
-0.2458
0.1472
0.1312
0.049
-0.0369
-0.0268
0.0965
-0.0241
0.0941
30.8908
62.8899
45.0979
6
0.8691
0.1491
0.1216
1.3648
-0.5431
1.6634
-0.0005
-0.0386
-0.0359
-0.0976
-0.0326
-0.1285
0.1409
0.0809
0.0331
0.0161
0.002
0.0171
0.049
0.0012
0.0729
27.1751
50.6659
33.1525
7
1.1673
0.308
-0.3458
2.7706
0.0149
2.972
-0.0176
-0.172
0.0008
0.2095
-0.0289
0.0036
0.1565
-0.0138
0.0464
0.0536
-0.0013
-0.0033
0.0588
0.0039
0.0769
21.2766
42.5421
45.713
8
1.0668
0.5914
0.4946
3.7076
0.2474
1.285
0.0762
-0.2337
0.0656
0.4487
-0.1231
-0.0428
-0.02
-0.0518
0.0469
0.1075
-0.0515
-0.0124
0.1307
-0.021
0.0744
27.5257
54.8407
56.0221
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
0 - 50
2
X-RAY DIFFRACTION
2
A
51 - 134
3
X-RAY DIFFRACTION
3
A
135 - 207
4
X-RAY DIFFRACTION
4
A
208 - 230
5
X-RAY DIFFRACTION
5
B
2 - 43
6
X-RAY DIFFRACTION
6
B
44 - 140
7
X-RAY DIFFRACTION
7
B
141 - 194
8
X-RAY DIFFRACTION
8
B
195 - 231
+
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