Resolution: 2.639→47.558 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.945 / SU B: 24.883 / SU ML: 0.217 / Cross valid method: FREE R-VALUE / ESU R Free: 0.25 / Details: Hydrogens have not been used
Rfactor
Num. reflection
% reflection
Rfree
0.2517
1170
4.858 %
Rwork
0.185
22916
-
all
0.188
-
-
obs
-
24086
99.76 %
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT
Displacement parameters
Biso mean: 97.076 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.075 Å2
0.037 Å2
0 Å2
2-
-
0.075 Å2
-0 Å2
3-
-
-
-0.243 Å2
Refinement step
Cycle: LAST / Resolution: 2.639→47.558 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3046
0
69
10
3125
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.006
0.012
3176
X-RAY DIFFRACTION
r_angle_refined_deg
1.236
1.63
4299
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.702
5
382
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
32.924
24.452
146
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
16.713
15
530
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
18.646
15
6
X-RAY DIFFRACTION
r_chiral_restr
0.086
0.2
419
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.02
2363
X-RAY DIFFRACTION
r_nbd_refined
0.22
0.2
1081
X-RAY DIFFRACTION
r_nbtor_refined
0.306
0.2
2066
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.121
0.2
109
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.204
0.2
44
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.115
0.2
6
X-RAY DIFFRACTION
r_mcbond_it
6.291
5.718
1537
X-RAY DIFFRACTION
r_mcangle_it
8.338
8.579
1916
X-RAY DIFFRACTION
r_scbond_it
8.406
6.197
1639
X-RAY DIFFRACTION
r_scangle_it
10.111
9.115
2383
X-RAY DIFFRACTION
r_lrange_it
10.802
76.499
4228
X-RAY DIFFRACTION
r_rigid_bond_restr
2.919
3
3176
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.639-2.707
0.39
81
0.349
1633
X-RAY DIFFRACTION
98.3362
2.707-2.782
0.378
87
0.313
1595
X-RAY DIFFRACTION
99.7627
2.782-2.862
0.287
64
0.262
1597
X-RAY DIFFRACTION
99.9398
2.862-2.95
0.316
83
0.232
1533
X-RAY DIFFRACTION
99.9382
2.95-3.047
0.261
66
0.222
1496
X-RAY DIFFRACTION
99.8721
3.047-3.154
0.255
72
0.195
1431
X-RAY DIFFRACTION
99.8008
3.154-3.273
0.229
72
0.188
1381
X-RAY DIFFRACTION
100
3.273-3.407
0.179
60
0.161
1355
X-RAY DIFFRACTION
100
3.407-3.558
0.221
62
0.177
1307
X-RAY DIFFRACTION
99.927
3.558-3.732
0.264
57
0.172
1238
X-RAY DIFFRACTION
99.8458
3.732-3.933
0.208
69
0.17
1173
X-RAY DIFFRACTION
100
3.933-4.172
0.253
60
0.154
1129
X-RAY DIFFRACTION
100
4.172-4.46
0.184
59
0.137
1056
X-RAY DIFFRACTION
99.9104
4.46-4.817
0.193
58
0.128
986
X-RAY DIFFRACTION
100
4.817-5.276
0.155
40
0.124
924
X-RAY DIFFRACTION
100
5.276-5.899
0.248
42
0.148
853
X-RAY DIFFRACTION
100
5.899-6.81
0.3
51
0.208
740
X-RAY DIFFRACTION
100
6.81-8.339
0.274
45
0.247
644
X-RAY DIFFRACTION
100
8.339-11.784
0.342
22
0.19
530
X-RAY DIFFRACTION
99.639
11.784-47.558
0.476
20
0.288
315
X-RAY DIFFRACTION
96.5418
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
2.5328
-0.6793
1.2427
4.7454
-1.5931
3.7905
-0.2494
-0.3028
0.3805
0.2972
0.3316
0.3584
-0.8293
-0.6444
-0.0822
0.6508
0.4857
0.0311
0.3881
-0.03
0.2043
-39.6582
34.333
6.9734
2
2.7437
0.3163
-0.1714
4.0631
-0.9545
2.8914
-0.2441
0.3926
0.0913
-0.1869
0.3284
0.2987
-0.6461
-0.6143
-0.0843
0.5046
0.3308
-0.0533
0.4717
-0.0326
0.1802
-40.14
31.2354
-6.5424
3
2.3933
-0.4475
-0.5902
4.5271
1.4131
4.1118
-0.2533
-0.3339
-0.1852
0.4256
0.4712
-0.3918
0.1184
0.1863
-0.2179
0.1141
0.0943
-0.0263
0.0947
-0.018
0.0632
-15.9519
-1.4893
6.7133
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
ALL
A
723 - 849
2
X-RAY DIFFRACTION
2
ALL
B
721 - 850
3
X-RAY DIFFRACTION
3
ALL
C
722 - 849
+
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