Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.57→24.301 Å / Cor.coef. Fo:Fc: 0.923 / Cor.coef. Fo:Fc free: 0.876 / SU B: 27.298 / SU ML: 0.263 / Cross valid method: FREE R-VALUE / ESU R Free: 0.382 / Details: Hydrogens have not been used
Rfactor
Num. reflection
% reflection
Rfree
0.2803
767
4.73 %
Rwork
0.2048
15449
-
all
0.208
-
-
obs
-
16216
99.84 %
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: 17.462 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.235 Å2
-0 Å2
-0.58 Å2
2-
-
-0.885 Å2
0 Å2
3-
-
-
0.108 Å2
Refinement step
Cycle: LAST / Resolution: 2.57→24.301 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4116
0
18
63
4197
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.007
0.012
4211
X-RAY DIFFRACTION
r_angle_refined_deg
1.842
1.817
5676
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.129
5
534
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
6.526
5
31
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
17.425
10
745
X-RAY DIFFRACTION
r_dihedral_angle_6_deg
12.902
10
187
X-RAY DIFFRACTION
r_chiral_restr
0.137
0.2
622
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
3182
X-RAY DIFFRACTION
r_nbd_refined
0.224
0.2
1969
X-RAY DIFFRACTION
r_nbtor_refined
0.304
0.2
2903
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.197
0.2
175
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.326
0.2
32
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.28
0.2
1
X-RAY DIFFRACTION
r_mcbond_it
1.365
0.68
2136
X-RAY DIFFRACTION
r_mcangle_it
2.269
1.221
2667
X-RAY DIFFRACTION
r_scbond_it
1.591
0.722
2075
X-RAY DIFFRACTION
r_scangle_it
2.566
1.311
3008
X-RAY DIFFRACTION
r_lrange_it
6.124
7.134
6414
X-RAY DIFFRACTION
r_rigid_bond_restr
3.804
3
4211
X-RAY DIFFRACTION
r_ncsr_local_group_1
0.048
0.05
8990
Refine LS restraints NCS
Ens-ID
Dom-ID
Auth asym-ID
Refine-ID
Type
Rms dev position (Å)
Weight position
1
1
A
X-RAY DIFFRACTION
Localncs
0.048
0.0501
1
2
A
X-RAY DIFFRACTION
Localncs
0.048
0.0501
LS refinement shell
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Rfactor all
Num. reflection all
Fsc free
Fsc work
% reflection obs (%)
WRfactor Rwork
2.57-2.636
0.315
81
0.217
1096
0.224
1177
0.939
0.975
100
0.196
2.636-2.707
0.374
69
0.197
1072
0.206
1141
0.922
0.979
100
0.173
2.707-2.785
0.344
57
0.211
1065
0.218
1122
0.937
0.976
100
0.183
2.785-2.869
0.312
35
0.228
1054
0.23
1089
0.944
0.97
100
0.2
2.869-2.962
0.41
37
0.261
1018
0.266
1055
0.905
0.96
100
0.229
2.962-3.064
0.332
22
0.253
989
0.255
1011
0.917
0.96
100
0.221
3.064-3.178
0.24
32
0.238
940
0.239
972
0.963
0.965
100
0.213
3.178-3.306
0.307
39
0.233
922
0.236
961
0.937
0.966
100
0.216
3.306-3.45
0.332
35
0.236
880
0.24
915
0.937
0.971
100
0.223
3.45-3.614
0.28
48
0.22
814
0.223
862
0.967
0.974
100
0.21
3.614-3.805
0.275
60
0.206
785
0.212
845
0.969
0.977
100
0.194
3.805-4.03
0.23
34
0.176
757
0.178
791
0.967
0.982
100
0.165
4.03-4.3
0.235
35
0.168
719
0.171
754
0.966
0.984
100
0.158
4.3-4.632
0.201
44
0.156
650
0.159
694
0.98
0.986
100
0.148
4.632-5.056
0.279
30
0.164
622
0.169
653
0.968
0.987
99.8469
0.155
5.056-5.622
0.228
31
0.19
556
0.192
587
0.975
0.979
100
0.177
5.622-6.435
0.292
15
0.206
510
0.208
525
0.955
0.98
100
0.189
6.435-7.747
0.289
20
0.18
426
0.184
446
0.957
0.985
100
0.169
7.747-10.438
0.213
22
0.115
352
0.119
374
0.981
0.993
100
0.115
10.438-24.301
0.214
21
0.197
222
0.198
246
0.982
0.986
98.7805
0.197
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
1.3288
0.0202
0.051
1.9872
-0.723
1.2275
-0.0087
0.0307
-0.0498
-0.1018
0.0609
0.0503
0.0175
-0.0087
-0.0523
0.0083
-0.0058
0.0081
0.0697
-0.0268
0.0459
6.7217
-1.6585
27.6735
2
1.2604
0.0294
0.0369
1.4143
-0.5516
1.3554
0.0279
-0.0296
-0.0798
-0.0294
0.0193
0.1102
-0.0117
0.0022
-0.0472
0.0063
0.0141
-0.0024
0.08
-0.0263
0.0623
-7.7439
-3.4851
61.3695
Refinement TLS group
Selection: ALL
+
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