Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.6→19.571 Å / Cor.coef. Fo:Fc: 0.938 / Cor.coef. Fo:Fc free: 0.885 / SU B: 19.706 / SU ML: 0.401 / Cross valid method: THROUGHOUT / ESU R Free: 0.43 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.3139
994
4.998 %
Rwork
0.2344
18895
-
all
0.238
-
-
obs
-
19889
96.6 %
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: 71.525 Å2
Baniso -1
Baniso -2
Baniso -3
1-
2.167 Å2
0 Å2
3.367 Å2
2-
-
-6.392 Å2
-0 Å2
3-
-
-
1.509 Å2
Refinement step
Cycle: LAST / Resolution: 2.6→19.571 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4652
0
135
142
4929
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.004
0.012
4921
X-RAY DIFFRACTION
r_bond_other_d
0.003
0.016
4661
X-RAY DIFFRACTION
r_angle_refined_deg
1.133
1.658
6534
X-RAY DIFFRACTION
r_angle_other_deg
0.4
1.588
10878
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.179
5
588
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
12.631
5
24
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
19.56
10
879
X-RAY DIFFRACTION
r_dihedral_angle_6_deg
12.85
10
227
X-RAY DIFFRACTION
r_chiral_restr
0.055
0.2
720
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.02
5521
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
1023
X-RAY DIFFRACTION
r_nbd_refined
0.24
0.2
1408
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.219
0.2
4613
X-RAY DIFFRACTION
r_nbtor_refined
0.186
0.2
2361
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.075
0.2
2681
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.319
0.2
174
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_other
0.062
0.2
5
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.179
0.2
27
X-RAY DIFFRACTION
r_nbd_other
0.227
0.2
66
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.219
0.2
4
X-RAY DIFFRACTION
r_mcbond_it
5.068
7.215
2349
X-RAY DIFFRACTION
r_mcbond_other
5.068
7.215
2349
X-RAY DIFFRACTION
r_mcangle_it
7.611
12.963
2938
X-RAY DIFFRACTION
r_mcangle_other
7.61
12.965
2939
X-RAY DIFFRACTION
r_scbond_it
5.302
7.712
2572
X-RAY DIFFRACTION
r_scbond_other
5.196
7.713
2557
X-RAY DIFFRACTION
r_scangle_it
8.369
13.967
3596
X-RAY DIFFRACTION
r_scangle_other
8.33
13.974
3573
X-RAY DIFFRACTION
r_lrange_it
11.296
68.568
5742
X-RAY DIFFRACTION
r_lrange_other
11.295
68.568
5743
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
2.6-2.666
0.396
63
0.327
1371
0.33
1480
0.861
0.924
96.8919
0.298
2.666-2.738
0.383
83
0.34
1293
0.343
1434
0.899
0.922
95.9554
0.314
2.738-2.816
0.472
66
0.36
1279
0.366
1408
0.853
0.919
95.5256
0.322
2.816-2.901
0.473
61
0.326
1274
0.332
1386
0.869
0.933
96.3204
0.291
2.901-2.993
0.436
66
0.303
1209
0.311
1330
0.865
0.942
95.8647
0.273
2.993-3.096
0.35
65
0.297
1146
0.3
1276
0.916
0.939
94.906
0.268
3.096-3.21
0.347
58
0.263
1159
0.268
1256
0.927
0.956
96.8949
0.243
3.21-3.337
0.323
63
0.25
1074
0.254
1182
0.937
0.962
96.1929
0.232
3.337-3.481
0.306
54
0.241
1042
0.245
1149
0.928
0.964
95.3873
0.228
3.481-3.645
0.341
53
0.245
1043
0.249
1118
0.92
0.96
98.0322
0.234
3.645-3.835
0.405
47
0.249
986
0.255
1066
0.894
0.962
96.9043
0.236
3.835-4.058
0.279
45
0.194
916
0.198
988
0.95
0.976
97.2672
0.187
4.058-4.325
0.24
48
0.182
871
0.185
943
0.963
0.978
97.4549
0.177
4.325-4.652
0.258
52
0.182
805
0.186
877
0.952
0.978
97.7195
0.18
4.652-5.068
0.244
33
0.201
782
0.203
829
0.962
0.975
98.3112
0.198
5.068-5.619
0.329
37
0.225
694
0.231
742
0.954
0.971
98.5175
0.223
5.619-6.401
0.262
35
0.231
638
0.233
680
0.959
0.967
98.9706
0.23
6.401-7.638
0.326
33
0.223
535
0.229
574
0.953
0.968
98.9547
0.219
7.638-10.062
0.211
22
0.174
459
0.176
483
0.973
0.981
99.5859
0.182
10.062-19.571
0.295
10
0.236
319
0.238
330
0.941
0.964
99.697
0.247
+
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