Method to determine structure: SAD / Resolution: 1.54→48.54 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.968 / SU B: 3.317 / SU ML: 0.059 / Cross valid method: FREE R-VALUE / ESU R: 0.07 / ESU R Free: 0.07 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.1918
16770
4.919 %
Rwork
0.1709
324171
-
all
0.172
-
-
obs
-
340941
99.292 %
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL PLUS MASK
Displacement parameters
Biso mean: 29.102 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.698 Å2
0 Å2
0.791 Å2
2-
-
-1.879 Å2
-0 Å2
3-
-
-
1.188 Å2
Refinement step
Cycle: LAST / Resolution: 1.54→48.54 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
15741
0
104
1452
17297
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.009
0.013
16452
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
15341
X-RAY DIFFRACTION
r_angle_refined_deg
1.501
1.643
22319
X-RAY DIFFRACTION
r_angle_other_deg
1.416
1.579
35400
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.849
5
2032
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.817
23.819
830
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.173
15
2799
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
13.15
15
63
X-RAY DIFFRACTION
r_chiral_restr
0.08
0.2
2141
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.02
18853
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
3797
X-RAY DIFFRACTION
r_nbd_refined
0.208
0.2
3184
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.173
0.2
14326
X-RAY DIFFRACTION
r_nbtor_refined
0.171
0.2
7846
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.077
0.2
7497
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.113
0.2
1262
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_other
0.003
0.2
1
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.247
0.2
15
X-RAY DIFFRACTION
r_nbd_other
0.149
0.2
90
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.133
0.2
59
X-RAY DIFFRACTION
r_mcbond_it
0.983
2.109
8044
X-RAY DIFFRACTION
r_mcbond_other
0.983
2.109
8043
X-RAY DIFFRACTION
r_mcangle_it
1.477
3.16
10098
X-RAY DIFFRACTION
r_mcangle_other
1.477
3.161
10099
X-RAY DIFFRACTION
r_scbond_it
1.54
2.301
8408
X-RAY DIFFRACTION
r_scbond_other
1.54
2.301
8409
X-RAY DIFFRACTION
r_scangle_it
2.398
3.368
12219
X-RAY DIFFRACTION
r_scangle_other
2.398
3.368
12220
X-RAY DIFFRACTION
r_lrange_it
4.164
25.434
18962
X-RAY DIFFRACTION
r_lrange_other
4.073
24.886
18618
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.54-1.58
0.274
1236
0.272
23944
X-RAY DIFFRACTION
99.2511
1.58-1.623
0.262
1171
0.252
23446
X-RAY DIFFRACTION
99.3663
1.623-1.67
0.268
1148
0.239
22758
X-RAY DIFFRACTION
99.4219
1.67-1.722
0.227
1175
0.217
22064
X-RAY DIFFRACTION
99.5118
1.722-1.778
0.223
1073
0.203
21393
X-RAY DIFFRACTION
99.4511
1.778-1.841
0.22
1103
0.198
20675
X-RAY DIFFRACTION
99.3839
1.841-1.91
0.227
995
0.189
19958
X-RAY DIFFRACTION
99.2657
1.91-1.988
0.215
986
0.182
19169
X-RAY DIFFRACTION
99.2271
1.988-2.076
0.205
930
0.179
18447
X-RAY DIFFRACTION
99.2878
2.076-2.178
0.211
908
0.179
17610
X-RAY DIFFRACTION
99.255
2.178-2.295
0.206
876
0.171
16711
X-RAY DIFFRACTION
99.1431
2.295-2.435
0.192
860
0.166
15780
X-RAY DIFFRACTION
99.1657
2.435-2.603
0.206
797
0.163
14800
X-RAY DIFFRACTION
98.8528
2.603-2.811
0.18
701
0.158
13854
X-RAY DIFFRACTION
98.9665
2.811-3.079
0.189
616
0.158
12806
X-RAY DIFFRACTION
99.2825
3.079-3.442
0.175
588
0.164
11560
X-RAY DIFFRACTION
99.4027
3.442-3.974
0.169
560
0.154
10182
X-RAY DIFFRACTION
99.3985
3.974-4.865
0.154
463
0.141
8582
X-RAY DIFFRACTION
98.9498
4.865-6.872
0.165
359
0.153
6729
X-RAY DIFFRACTION
99.9295
6.872-48.54
0.16
225
0.154
3703
X-RAY DIFFRACTION
99.4934
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
0.1268
-0.0275
-0.0626
0.4401
0.2626
0.1953
-0.0079
0.0186
-0.032
-0.0206
-0.0325
0.1181
-0.0241
-0.0396
0.0404
0.0395
-0.006
0.026
0.0458
-0.0041
0.1196
-35.11
-11.858
0.71
2
0.3501
0.1363
0.061
0.3966
0.1287
0.1058
0.0175
-0.071
0.0735
0.0779
-0.0578
0.1277
-0.0039
-0.0036
0.0403
0.0919
0.0174
0.0735
0.0523
-0.0066
0.088
-30.553
12.264
24.898
3
0.0852
0.0166
0.0092
0.4094
-0.159
0.2282
0.0197
-0.0269
0.0165
0.0166
-0.0501
-0.0566
-0.0288
0.0331
0.0304
0.0716
-0.0132
0.0328
0.045
0.0012
0.0755
9.37
14.572
16.172
4
0.2353
0.5629
-0.2417
1.8547
-0.7931
0.4506
0.1196
-0.1331
-0.0952
0.312
-0.3131
-0.2345
-0.0883
0.1524
0.1936
0.1353
-0.0481
-0.0112
0.1022
0.0714
0.1109
12.915
-8.776
44.007
5
0.3996
0.0539
-0.0233
0.1349
-0.0402
0.0398
0.0184
-0.0042
-0.0609
0.0471
-0.0151
-0.0302
0.014
-0.0013
-0.0033
0.0933
0.011
0.0257
0.0171
0.0185
0.0908
6.523
-42.586
19.21
6
0.5628
-0.0641
0.1772
0.2128
-0.0773
0.1623
-0.0029
-0.1242
-0.0841
0.0432
0.0217
0.052
-0.0001
-0.0809
-0.0187
0.0936
-0.0212
0.0695
0.06
0.0124
0.0807
-27.291
-42.291
26.519
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
ALL
A
23 - 360
2
X-RAY DIFFRACTION
2
ALL
A
361 - 681
3
X-RAY DIFFRACTION
3
ALL
B
23 - 284
4
X-RAY DIFFRACTION
4
ALL
B
285 - 681
5
X-RAY DIFFRACTION
5
ALL
C
23 - 353
6
X-RAY DIFFRACTION
6
ALL
C
354 - 681
+
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